Compound Detail

CHEMBL72832

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72832
Phase	Preclinical
Structure Type	MOL
InChI Key	PAEZRCINULFAGO-UHFFFAOYSA-N

BN-80245

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

2.47

ALogP

HBA

HBD

81.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-427 CHEMBL614515	IC50	7.92	7.92	12.0	2
L1210 CHEMBL386	IC50	7.79	7.79	16.2	1
MCF7 CHEMBL387	IC50	7.68	7.68	21.0	1
K562 CHEMBL385	IC50	7.33	7.33	47.0	1
PC-3 CHEMBL390	IC50	7.22	7.22	60.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-427	IC50	=	12.0	nM	7.92	Antiproliferative activity measured against A427 human lung carcinoma	9876111
A-427	IC50	=	12.0	nM	7.92	Cytotoxicity against human A427 cells by WST assay	23578545
L1210	IC50	=	16.2	nM	7.79	Compound was evaluated for cytotoxic activity on L1210 murine leukemia cells	-
MCF7	IC50	=	21.0	nM	7.68	Antiproliferative activity measured against MCF-7-mdr cells.	9876111
K562	IC50	=	47.0	nM	7.33	Antiproliferative activity measured against K562adr leukemia cells.	9876111
PC-3	IC50	=	60.0	nM	7.22	Antiproliferative activity measured against PC-3 human prostate adenocarcinoma	9876111

PubMed	DOI	Target Context	# Activities
9876111	10.1021/jm980400l	DNA topoisomerase 1	1
9876111	10.1021/jm980400l	A-427	1
9876111	10.1021/jm980400l	PC-3	1
9876111	10.1021/jm980400l	K562	1
9876111	10.1021/jm980400l	MCF7	1
-	10.1016/S0960-894X(97)00398-3	DNA topoisomerase 1	1
-	10.1016/S0960-894X(97)00398-3	L1210	1
23578545	10.1016/j.ejmech.2013.01.058	A-427	1

Data from ChEMBL 36 via Core Engine