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BDBM50183019 CHEMBL3819210

SMILES: Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12

InChI Key: InChIKey=SPYVZMIWNDEJND-UHFFFAOYSA-N

Data: 1 KI  5 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 6 hits for monomerid = 50183019   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
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0.770n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of TTK (unknown origin) by double reciprocal plot analysis in presence of ATP


Bioorg Med Chem Lett 26: 3562-6 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal His6-tagged Aurora A expressed in Sf21 cells by radiometric assay


Bioorg Med Chem Lett 26: 3562-6 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4 by radiometric assay


Bioorg Med Chem Lett 26: 3562-6 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair
Aurora B/Incenp


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
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antibodypedia
antibodypedia
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UniChem

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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged Aurora B/full length recombinant human N-terminal GST-tagged INCENP (821-end residues) expressed in baculo...


Bioorg Med Chem Lett 26: 3562-6 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
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n/an/a 800n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 3562-6 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50183019
PNG
(CHEMBL3819210)
Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12
Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.40n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin)


Bioorg Med Chem Lett 26: 3562-6 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NNB
More data for this
Ligand-Target Pair