Compound Detail

CHEMBL2003456

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O=c1[nH]c2cc(-c3ccccc3)cnc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2003456
Phase	Preclinical
Structure Type	MOL
InChI Key	PPCNMZPSQZFFGM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

211.2

MW (Da)

1.92

ALogP

HBA

HBD

61.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H9N3O
MW	211.22
Aromatic Rings	3
Heavy Atoms	16
NP-Likeness	-0.74

Activity Summary

Ki 37 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.1	7.1	79.4	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.1	6.1	794.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	5.9	5.9	1258.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	5.9	5.9	1258.9	1
Aurora kinase B CHEMBL2185	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.6	5.6	2511.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.5	5.5	3162.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.4	5.4	3981.1	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.3	5.3	5011.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.3	5.3	5011.9	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.3	5.3	5011.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.2	5.2	6309.6	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.2	5.2	6309.6	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.2	5.2	6309.6	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Srms	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine