Compound Detail

CHEMBL2070700

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Cl.NC(=O)Nc1sc(-c2cccc(F)c2)cc1C(=O)N[C@H]1CCCNC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2070700
Phase	Preclinical
Structure Type	MOL
InChI Key	JCPGZJBDPGWXBP-YDALLXLXSA-N
Parent Compound	CHEMBL517553
Active Moiety	CHEMBL517553

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

2.53

ALogP

HBA

HBD

96.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.7

IC50 1 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	7.96	7.96	11.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	EC50	7.7	6.89	20.0	2

Parameter	Value	Units	Species
AUC	1377.23	ng.hr.mL-1	Mus musculus
CL	33.0	mL.min-1.kg-1	Mus musculus
T1/2	1.2	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	IC50	=	11.0	nM	7.96	Inhibition of human recombinant CHK1 expressed in insect cells using biotinylami...	22551018
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	=	840.0	nM	6.08	Inhibition of CHK1 in human HT29 cells assessed as check point abrogation	22551018

PubMed	DOI	Target Context	# Activities
22551018	10.1021/jm300025r	Mus musculus	4
22551018	10.1021/jm300025r	Serine/threonine-protein kinase Chk1	3

Data from ChEMBL 36 via Core Engine