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BDBM50459003 CHEMBL4218854

SMILES: CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1

InChI Key: InChIKey=SJOFSBIUJPEXTG-SFHVURJKSA-N

Data: 18 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50459003   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DNAPK in human HeLa nuclear cell extracts using FITC-EPPLSQEAFADLWKK as substrate measured after 40 mins by TR-FRET based Lanthascreen ...


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta in human MDA-MB-231 cells assessed as reduction in AKT phosphorylation at Ser473 residue after 2 hrs by fluorescence assay


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kalpha using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by...


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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n/an/a 1.03E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kbeta using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by ...


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kdelta using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by...


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha in human BT474 cells assessed as reduction in Akt phosphorylation at Tyr308 residue measured after 2 hrs by fluorescence assa...


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of mTOR in human MDA-MB-231 cells assessed as reduction in AKT phosphorylation at Ser473 residue after 2 hrs by fluorescence assay


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ERG expressed in CHOK1 cells at -70 mV holding potential by patch clamp electrophysiology method


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATR in human HT-29 cells measured after 1 hr by Hoechst 33258 staining based fluorescence assay


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PI3Kgamma using PIP2 as substrate pretreated for 20 mins followed by substrate addition and measured after 80 mins by...


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of truncated FLAG-tagged mTOR (unknown origin) (1362 to 2549 residues) expressed in HEK293 cells using biotinylated P70 peptide as substra...


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50459003
PNG
(CHEMBL4218854)
Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r|
Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ATM (unknown origin) using p53 as substrate pretreated for 30 mins followed by substrate addition and measured after 2 hrs by HTRF assa...


ACS Med Chem Lett 9: 809-814 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00200
BindingDB Entry DOI: 10.7270/Q27D2XRQ
More data for this
Ligand-Target Pair