Compound Detail

CHEMBL150850

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(Cl)ccc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL150850
Phase	Preclinical
Structure Type	MOL
InChI Key	YINRSPZPOWUULX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.8

MW (Da)

3.12

ALogP

HBA

HBD

81.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-427 CHEMBL614515	IC50	9.44	9.44	0.4	2
MCF7 CHEMBL387	IC50	8.89	8.89	1.3	1
K562 CHEMBL385	IC50	8.59	8.59	2.6	1
PC-3 CHEMBL390	IC50	7.75	7.75	18.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-427	IC50	=	0.36	nM	9.44	Antiproliferative activity measured against A427 human lung carcinoma	9876111
A-427	IC50	=	0.36	nM	9.44	Cytotoxicity against human A427 cells by WST assay	23578545
MCF7	IC50	=	1.3	nM	8.89	Antiproliferative activity measured against MCF-7-mdr cells.	9876111
K562	IC50	=	2.6	nM	8.59	Antiproliferative activity measured against K562adr leukemia cells.	9876111
PC-3	IC50	=	18.0	nM	7.75	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
23578545	10.1016/j.ejmech.2013.01.058	A-427	1

Data from ChEMBL 36 via Core Engine