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BDBM50426474 CHEMBL1980391

SMILES: COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F

InChI Key: InChIKey=UOVCGJXDGOGOCZ-UHFFFAOYSA-N

Data: 1 KI  6 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 7 hits for monomerid = 50426474   
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
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
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PC cid
PC sid
UniChem
Article
PubMed
11n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human PLK4


J Med Chem 56: 6069-87 (2013)


Article DOI: 10.1021/jm400380m
BindingDB Entry DOI: 10.7270/Q2HM59V9
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Discovery Chemistry, Discovery Oncology, and Chemical Synthesis, Hoffmann-La Roche Inc. , 340 Kingsland Street, Nutley, New Jersey 07110, United States.

Curated by ChEMBL


Assay Description
Inhibition of aurora-A (unknown origin)


ACS Med Chem Lett 4: 259-63 (2013)


Article DOI: 10.1021/ml300351e
BindingDB Entry DOI: 10.7270/Q2902541
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Discovery Chemistry, Discovery Oncology, and Chemical Synthesis, Hoffmann-La Roche Inc. , 340 Kingsland Street, Nutley, New Jersey 07110, United States.

Curated by ChEMBL


Assay Description
Inhibition of KDR (unknown origin)


ACS Med Chem Lett 4: 259-63 (2013)


Article DOI: 10.1021/ml300351e
BindingDB Entry DOI: 10.7270/Q2902541
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
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PC sid
UniChem
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n/an/a 1.33E+3n/an/an/an/an/an/a



Discovery Chemistry, Discovery Oncology, and Chemical Synthesis, Hoffmann-La Roche Inc. , 340 Kingsland Street, Nutley, New Jersey 07110, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)


ACS Med Chem Lett 4: 259-63 (2013)


Article DOI: 10.1021/ml300351e
BindingDB Entry DOI: 10.7270/Q2902541
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Discovery Chemistry, Discovery Oncology, and Chemical Synthesis, Hoffmann-La Roche Inc. , 340 Kingsland Street, Nutley, New Jersey 07110, United States.

Curated by ChEMBL


Assay Description
Inhibition of FGFR1 (unknown origin)


ACS Med Chem Lett 4: 259-63 (2013)


Article DOI: 10.1021/ml300351e
BindingDB Entry DOI: 10.7270/Q2902541
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
PDB
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KEGG

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 24n/an/an/an/an/an/a



Discovery Chemistry, Discovery Oncology, and Chemical Synthesis, Hoffmann-La Roche Inc. , 340 Kingsland Street, Nutley, New Jersey 07110, United States.

Curated by ChEMBL


Assay Description
Inhibition of CHK2 (unknown origin)


ACS Med Chem Lett 4: 259-63 (2013)


Article DOI: 10.1021/ml300351e
BindingDB Entry DOI: 10.7270/Q2902541
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50426474
PNG
(CHEMBL1980391)
Show SMILES COc1cc2Nc3[nH]nc(C)c3N=C(c3ccccc3Cl)c2cc1F |t:13|
Show InChI InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
PDB
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Discovery Chemistry, Discovery Oncology, and Chemical Synthesis, Hoffmann-La Roche Inc. , 340 Kingsland Street, Nutley, New Jersey 07110, United States.

Curated by ChEMBL


Assay Description
Inhibition of CDK4 (unknown origin)


ACS Med Chem Lett 4: 259-63 (2013)


Article DOI: 10.1021/ml300351e
BindingDB Entry DOI: 10.7270/Q2902541
More data for this
Ligand-Target Pair