Compound Detail

CHEMBL438485

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O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL438485
Phase	Preclinical
Structure Type	MOL
InChI Key	VKPCXCHYSBVEMW-HCGLCNNCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.6

MW (Da)

5.05

ALogP

HBA

HBD

98.2

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.21

EC50 1 meas. best 4.6

Ki 1 meas. best 8.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	8.21	8.21	6.2	2
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	8.2	8.2	6.3	1
Serine/threonine-protein kinase Sgk1 CHEMBL2343	IC50	5.88	5.88	1320.0	2
Serine/threonine-protein kinase AKT CHEMBL2111353	IC50	5.35	5.35	4430.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.35	5.35	4430.0	1
Aurora kinase A CHEMBL4722	IC50	5.09	5.09	8090.0	2
Serine/threonine-protein kinase Chk1 CHEMBL4630	EC50	4.6	4.6	25200.0	1
Casein kinase II CHEMBL2095191	IC50	4.39	4.39	41000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	6.2	nM	8.21	Inhibition of recombinant CHK1 assessed as human Cdc25C phosphorylation	17287122
Serine/threonine-protein kinase Chk1	IC50	=	6.2	nM	8.21	Inhibition of CHK1	20000735
Serine/threonine-protein kinase Chk1	Ki	=	6.31	nM	8.2	Inhibition of Chk1	19385614
Serine/threonine-protein kinase Sgk1	IC50	=	1320.0	nM	5.88	Inhibition of SGK by radiometric assay	17287122
Serine/threonine-protein kinase Sgk1	IC50	=	1320.0	nM	5.88	Inhibition of SGK	20000735
Serine/threonine-protein kinase AKT	IC50	=	4430.0	nM	5.35	Inhibition of AKT by radiometric assay	17287122
RAC-alpha serine/threonine-protein kinase	IC50	=	4430.0	nM	5.35	Inhibition of AKT1	20000735
Aurora kinase A	IC50	=	8090.0	nM	5.09	Inhibition of Aur1 by radiometric assay	17287122
Aurora kinase A	IC50	=	8090.0	nM	5.09	Inhibition of aurora 1	20000735
Serine/threonine-protein kinase Chk1	EC50	=	25200.0	nM	4.6	Antiproliferative activity against human SW620 cells by soft agar assay	17287122
Casein kinase II	IC50	=	41000.0	nM	4.39	Inhibition of CK2 by radiometric assay	17287122

PubMed	DOI	Target Context	# Activities
17287122	10.1016/j.bmc.2007.01.012	Serine/threonine-protein kinase Chk1	4
17287122	10.1016/j.bmc.2007.01.012	Serine/threonine-protein kinase Sgk1	1
20000735	10.1021/jm901443h	Serine/threonine-protein kinase Sgk1	1
20000735	10.1021/jm901443h	Aurora kinase A	1
20000735	10.1021/jm901443h	RAC-alpha serine/threonine-protein kinase	1
20000735	10.1021/jm901443h	Serine/threonine-protein kinase Chk1	1
19385614	10.1021/jm801444x	Serine/threonine-protein kinase Chk1	1
17287122	10.1016/j.bmc.2007.01.012	Cyclin-dependent kinase 1	1
17287122	10.1016/j.bmc.2007.01.012	Serine/threonine-protein kinase AKT	1
17287122	10.1016/j.bmc.2007.01.012	MAP kinase-activated protein kinase 2	1
17287122	10.1016/j.bmc.2007.01.012	Proto-oncogene tyrosine-protein kinase Src	1
17287122	10.1016/j.bmc.2007.01.012	Mitogen-activated protein kinase 1	1
17287122	10.1016/j.bmc.2007.01.012	Serine/threonine-protein kinase MARK2	1
17287122	10.1016/j.bmc.2007.01.012	Protein kinase C gamma type	1
17287122	10.1016/j.bmc.2007.01.012	Protein kinase C delta type	1
17287122	10.1016/j.bmc.2007.01.012	cAMP-dependent protein kinase (PKA)	1
17287122	10.1016/j.bmc.2007.01.012	Casein kinase II	1
17287122	10.1016/j.bmc.2007.01.012	Aurora kinase A	1
17287122	10.1016/j.bmc.2007.01.012	Serine/threonine-protein kinase Chk2	1

Data from ChEMBL 36 via Core Engine