Compound Detail

CHEMBL72974

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CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(F)cc3nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72974
Phase	Preclinical
Structure Type	MOL
InChI Key	JIPOGPVPKKFGSN-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

2.61

ALogP

HBA

HBD

81.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T-24 CHEMBL614774	IC50	9.77	9.77	0.2	2
A549 CHEMBL392	IC50	8.54	8.54	2.9	2
HT-29 CHEMBL384	IC50	7.96	7.96	11.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T-24	IC50	=	0.17	nM	9.77	Cytotoxicity against T24 tumor cell line determined by WST-1 assay	10841808
T-24	IC50	=	0.17	nM	9.77	Cytotoxicity against human chemo-resistant T24 cells by WST assay	23578545
A549	IC50	=	2.9	nM	8.54	Cytotoxicity against A549 tumor cell line determined by WST-1 assay	10841808
A549	IC50	=	2.9	nM	8.54	Cytotoxicity against human A549 cells by WST assay	23578545
HT-29	IC50	=	11.0	nM	7.96	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