Compound Detail

CHEMBL487273

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NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N[C@H]1CCCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487273
Phase	Preclinical
Structure Type	MOL
InChI Key	UXZRCIBKIDILEF-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

2.39

ALogP

HBA

HBD

96.2

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.72

IC50 5 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	8.15	8.15	7.0	4
Serine/threonine-protein kinase Chk1 CHEMBL4630	EC50	7.72	7.2567	19.0	3
HT-29 CHEMBL384	EC50	7.7	7.7	20.0	2
Cyclin-dependent kinase 2-associated protein 1 CHEMBL5578	IC50	5.29	5.29	5100.0	1

Parameter	Value	Units	Species
CL	35.7	mL.min-1.kg-1	Mus musculus
CL	12.8	mL.min-1.kg-1	Canis lupus familiaris
CL	49.0	mL.min-1.kg-1	Rattus norvegicus
F	78.8	%	Canis lupus familiaris
Fu	0.077	-	Homo sapiens
T1/2	1.5	hr	Mus musculus
T1/2	5.2	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	7.0	nM	8.15	Inhibition of Chk1	18547806
Serine/threonine-protein kinase Chk1	IC50	=	7.0	nM	8.15	Inhibition of Chk1	22342147
Serine/threonine-protein kinase Chk1	IC50	=	7.0	nM	8.15	Inhibition of human recombinant CHK1 expressed in insect cells using biotinylami...	22551018
Serine/threonine-protein kinase Chk1	IC50	=	7.0	nM	8.15	Inhibition of CHK1 (unknown origin)	29301085
Serine/threonine-protein kinase Chk1	EC50	=	19.0	nM	7.72	Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-in...	29301085
HT-29	EC50	=	20.0	nM	7.7	Abrogation of camptothecin induced cell cycle arrest at G2/M phase in human HT29...	18547806
HT-29	EC50	=	20.0	nM	7.7	Inhibition of camptothecin-induced cell cycle arrest in human HT-29 cells assess...	22342147
Serine/threonine-protein kinase Chk1	EC50	=	20.0	nM	7.7	Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin in...	22551018
Serine/threonine-protein kinase Chk1	EC50	=	450.0	nM	6.35	Inhibition of CHK1 in human HT29 cells assessed as check point abrogation	22551018
Cyclin-dependent kinase 2-associated protein 1	IC50	=	5100.0	nM	5.29	Inhibition of Cdk1	18547806

PubMed	DOI	Target Context	# Activities
29301085	10.1021/acs.jmedchem.7b01490	Serine/threonine-protein kinase Chk1	5
18547806	10.1016/j.bmcl.2008.05.016	Canis familiaris	3
22551018	10.1021/jm300025r	Serine/threonine-protein kinase Chk1	3
18547806	10.1016/j.bmcl.2008.05.016	Mus musculus	2
29301085	10.1021/acs.jmedchem.7b01490	MDA-MB-231	2
29301085	10.1021/acs.jmedchem.7b01490	SW-620	2
29301085	10.1021/acs.jmedchem.7b01490	NCI-H460	2
18547806	10.1016/j.bmcl.2008.05.016	No relevant target	2
22342147	10.1016/j.bmcl.2012.01.043	HT-29	1
29301085	10.1021/acs.jmedchem.7b01490	Voltage-gated inwardly rectifying potassium channel KCNH2	1
29301085	10.1021/acs.jmedchem.7b01490	ADMET	1
-	10.6019/CHEMBL3301361	No relevant target	1
22551018	10.1021/jm300025r	Plasma	1
22551018	10.1021/jm300025r	No relevant target	1
22342147	10.1016/j.bmcl.2012.01.043	Serine/threonine-protein kinase Chk1	1
18547806	10.1016/j.bmcl.2008.05.016	Unchecked	1
18547806	10.1016/j.bmcl.2008.05.016	HT-29	1
18547806	10.1016/j.bmcl.2008.05.016	ADMET	1
18547806	10.1016/j.bmcl.2008.05.016	Voltage-gated inwardly rectifying potassium channel KCNH2	1
18547806	10.1016/j.bmcl.2008.05.016	Serine/threonine-protein kinase Chk1	1

Data from ChEMBL 36 via Core Engine