Compound Detail

CHEMBL419083

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3c(F)cc(F)cc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL419083
Phase	Preclinical
Structure Type	MOL
InChI Key	MQCSQJFJJLSWSB-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.4

MW (Da)

2.75

ALogP

HBA

HBD

81.4

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	9.49	9.49	0.3	2
A549 CHEMBL392	IC50	8.72	8.72	1.9	2
HT-29 CHEMBL384	IC50	8.0	8.0	10.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	0.32	nM	9.49	Cytotoxicity against T24 tumor cell line determined by WST-1 assay	10841808
T-24	IC50	=	0.32	nM	9.49	Cytotoxicity against human chemo-resistant T24 cells by WST assay	23578545
A549	IC50	=	1.9	nM	8.72	Cytotoxicity against A549 tumor cell line determined by WST-1 assay	10841808
A549	IC50	=	1.9	nM	8.72	Cytotoxicity against human A549 cells by WST assay	23578545
HT-29	IC50	=	10.0	nM	8.0	Cytotoxicity against HT-29 tumor cell line determined by WST-1 assay	10841808

PubMed	DOI	Target Context	# Activities
10841808	10.1021/jm000129j	DNA topoisomerase 1	1
10841808	10.1021/jm000129j	HT-29	1
10841808	10.1021/jm000129j	A549	1
10841808	10.1021/jm000129j	T-24	1
23578545	10.1016/j.ejmech.2013.01.058	A549	1
23578545	10.1016/j.ejmech.2013.01.058	T-24	1

Data from ChEMBL 36 via Core Engine