Compound Detail

CHEMBL202635

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COc1cc(CN2CCCCC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL202635
Phase	Preclinical
Structure Type	MOL
InChI Key	MJMWZFLAXXUPEE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.9

MW (Da)

3.64

ALogP

HBA

HBD

103.2

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 6.1

EC50 3 meas. best 6.85

IC50 1 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	7.92	7.92	12.0	1
NCI-H1299 CHEMBL612255	EC50	6.85	6.85	140.0	1
HeLa CHEMBL399	EC50	6.12	5.965	760.0	2
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.1	6.1	794.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.6	5.6	2511.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.5	5.5	3162.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.5	5.5	3162.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.1	5.1	7943.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	12.0	nM	7.92	Inhibition of Chk1	16446090
NCI-H1299	EC50	=	140.0	nM	6.85	Inhibition of cell cycle arrest in H1299 cells at G2 phase in presence of 500 nM...	16446090
HeLa	EC50	=	760.0	nM	6.12	Antiproliferative activity against HeLa cells in presence of 100 nM doxorubicin ...	16446090
Ribosomal protein S6 kinase alpha-3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
HeLa	EC50	=	1540.0	nM	5.81	Antiproliferative activity against HeLa cells by MTS assay	16446090
Receptor-type tyrosine-protein kinase FLT3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

PubMed	DOI	Target Context	# Activities
16446090	10.1016/j.bmcl.2006.01.028	HeLa	3
16446090	10.1016/j.bmcl.2006.01.028	NCI-H1299	3
16446090	10.1016/j.bmcl.2006.01.028	Serine/threonine-protein kinase Chk1	1

Data from ChEMBL 36 via Core Engine