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BDBM50527616 CHEMBL4464003

SMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1

InChI Key: InChIKey=SAXRXUSVNKFNJC-QFIPXVFZSA-N

Data: 8 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 8 hits for monomerid = 50527616   
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50527616
PNG
(CHEMBL4464003)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H27N9O4/c1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-10-6-7-20(24(23)31(43)40(28)21-8-4-3-5-9-21)15-32-29(41)18-11-13-19(14-12-18)30(42)39-44/h3-14,16-17,22,44H,2,15H2,1H3,(H,32,41)(H,39,42)(H2,33,34,35,36,37)/t22-/m0/s1
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UniChem
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n/an/a 0.600n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kdelta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex ...

J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 1


(Homo sapiens (Human))		BDBM50527616
PNG
(CHEMBL4464003)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H27N9O4/c1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-10-6-7-20(24(23)31(43)40(28)21-8-4-3-5-9-21)15-32-29(41)18-11-13-19(14-12-18)30(42)39-44/h3-14,16-17,22,44H,2,15H2,1H3,(H,32,41)(H,39,42)(H2,33,34,35,36,37)/t22-/m0/s1
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n/an/a 8.43E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf21 insect cells ...

J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50527616
PNG
(CHEMBL4464003)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H27N9O4/c1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-10-6-7-20(24(23)31(43)40(28)21-8-4-3-5-9-21)15-32-29(41)18-11-13-19(14-12-18)30(42)39-44/h3-14,16-17,22,44H,2,15H2,1H3,(H,32,41)(H,39,42)(H2,33,34,35,36,37)/t22-/m0/s1
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n/an/a 138n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His-fusion tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in insect cells ...

J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50527616
PNG
(CHEMBL4464003)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H27N9O4/c1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-10-6-7-20(24(23)31(43)40(28)21-8-4-3-5-9-21)15-32-29(41)18-11-13-19(14-12-18)30(42)39-44/h3-14,16-17,22,44H,2,15H2,1H3,(H,32,41)(H,39,42)(H2,33,34,35,36,37)/t22-/m0/s1
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UniProtKB/TrEMBL

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PC sid
UniChem
Article
PubMed
n/an/a 234n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kgamma assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex ...

J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Cereblon/Histone deacetylase 6


(Homo sapiens (Human))		BDBM50527616
PNG
(CHEMBL4464003)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H27N9O4/c1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-10-6-7-20(24(23)31(43)40(28)21-8-4-3-5-9-21)15-32-29(41)18-11-13-19(14-12-18)30(42)39-44/h3-14,16-17,22,44H,2,15H2,1H3,(H,32,41)(H,39,42)(H2,33,34,35,36,37)/t22-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic pep...

J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))		BDBM50527616
PNG
(CHEMBL4464003)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H27N9O4/c1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-10-6-7-20(24(23)31(43)40(28)21-8-4-3-5-9-21)15-32-29(41)18-11-13-19(14-12-18)30(42)39-44/h3-14,16-17,22,44H,2,15H2,1H3,(H,32,41)(H,39,42)(H2,33,34,35,36,37)/t22-/m0/s1
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n/an/a 2.31E+4n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to 991 residues) expressed in baculovirus infected insect cells using fluorogenic HD...

J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50527616
PNG
(CHEMBL4464003)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H27N9O4/c1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-10-6-7-20(24(23)31(43)40(28)21-8-4-3-5-9-21)15-32-29(41)18-11-13-19(14-12-18)30(42)39-44/h3-14,16-17,22,44H,2,15H2,1H3,(H,32,41)(H,39,42)(H2,33,34,35,36,37)/t22-/m0/s1
PDB
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PC sid
UniChem
Article
PubMed
n/an/a 266n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PI3Kalpha assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex ...

J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))		BDBM50527616
PNG
(CHEMBL4464003)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(cc3)C(=O)NO)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H27N9O4/c1-2-22(37-27-25-26(34-16-33-25)35-17-36-27)28-38-23-10-6-7-20(24(23)31(43)40(28)21-8-4-3-5-9-21)15-32-29(41)18-11-13-19(14-12-18)30(42)39-44/h3-14,16-17,22,44H,2,15H2,1H3,(H,32,41)(H,39,42)(H2,33,34,35,36,37)/t22-/m0/s1
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UniChem
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n/an/a 1.78E+3n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal Streptavidin2-tagged HDAC11 (1 to 347 residues) expressed in baculovirus infected insect cells using fluor...

J Med Chem 63: 4256-4292 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00193
More data for this
Ligand-Target Pair