Compound Detail

CHEMBL391232

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CN1C(=O)c2c(n3ccnc3c3[nH]c4ncccc4c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL391232
Phase	Preclinical
Structure Type	MOL
InChI Key	LHCXSWXYMBRZFL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.3

MW (Da)

1.59

ALogP

HBA

HBD

83.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	5.13	5.13	7400.0	1
HT-29 CHEMBL384	IC50	4.51	4.51	30600.0	1
A549 CHEMBL392	IC50	4.45	4.45	35600.0	1
L1210 CHEMBL386	IC50	4.36	4.36	43500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	7400.0	nM	5.13	Antiproliferative activity against human DU145 cells after 4 hrs by microculture...	17582773
HT-29	IC50	=	30600.0	nM	4.51	Antiproliferative activity against human HT29 cells after 4 hrs by microculture ...	17582773
A549	IC50	=	35600.0	nM	4.45	Antiproliferative activity against human A549 cells after 4 hrs by microculture ...	17582773
L1210	IC50	=	43500.0	nM	4.36	Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture...	17582773

PubMed	DOI	Target Context	# Activities
17582773	10.1016/j.bmc.2007.05.073	Serine/threonine-protein kinase Chk1	2
17582773	10.1016/j.bmc.2007.05.073	DNA topoisomerase 1	2
17582773	10.1016/j.bmc.2007.05.073	L1210	1
17582773	10.1016/j.bmc.2007.05.073	DU-145	1
17582773	10.1016/j.bmc.2007.05.073	A549	1
17582773	10.1016/j.bmc.2007.05.073	HT-29	1

Data from ChEMBL 36 via Core Engine