Compound Detail

CHEMBL398750

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COc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL398750
Phase	Preclinical
Structure Type	MOL
InChI Key	KIRCZKKYIGQKGG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.3

MW (Da)

2.93

ALogP

HBA

HBD

83.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.1

EC50 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	9.1	9.095	0.8	2
NCI-H1299 CHEMBL612255	EC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	0.8	nM	9.1	Inhibition of Chk1	17827013
Serine/threonine-protein kinase Chk1	IC50	=	0.81	nM	9.09	Inhibition of recombinant CHK1	17768051
NCI-H1299	EC50	=	300.0	nM	6.52	Inhibition of doxorubicin-induced cell cycle arrest at G2/M phase in H1299 cells...	17827013

PubMed	DOI	Target Context	# Activities
17827013	10.1016/j.bmcl.2007.07.102	Molecular identity unknown	2
17768051	10.1016/j.bmcl.2007.07.069	Serine/threonine-protein kinase Chk1	1
17768051	10.1016/j.bmcl.2007.07.069	HeLa	1
17768051	10.1016/j.bmcl.2007.07.069	NON-PROTEIN TARGET	1
17827013	10.1016/j.bmcl.2007.07.102	Serine/threonine-protein kinase Chk1	1
17827013	10.1016/j.bmcl.2007.07.102	HeLa	1
17827013	10.1016/j.bmcl.2007.07.102	NCI-H1299	1

Data from ChEMBL 36 via Core Engine