Compound Detail

CHEMBL101995

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COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)cc1)C3=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL101995
Phase	Preclinical
Structure Type	MOL
InChI Key	IERVZTHJIGHTDP-JQDRXEHOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.4

MW (Da)

3.01

ALogP

HBA

HBD

88.7

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	9.59	8.9067	0.3	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	0.26	nM	9.59	Compound was tested in vitro for anticellular activity against HeLa S3 cell grow...	10052974
HeLa	IC50	=	0.26	nM	9.59	In vitro inhibition HeLa S3 cell growth by 50% after 72 hr.	10425104
HeLa	IC50	=	0.94	nM	9.03	In vitro anticellular activity expressed as inhibitory concentration for the gro...	9083487
HeLa	IC50	=	2.9	nM	8.54	Compound was tested in vitro for anticellular activity against HeLa S3 cell grow...	10052974
HeLa	IC50	=	2.9	nM	8.54	In vitro inhibition of HeLa S3 cell growth by 50% after 1 hr.	10425104
HeLa	IC50	=	7.0	nM	8.15	In vitro anticellular activity expressed as inhibitory concentration for the gro...	9083487

PubMed	DOI	Target Context	# Activities
10425104	10.1021/jm990094r	Mus musculus	10
10052974	10.1021/jm980559y	HeLa	2
10052974	10.1021/jm980559y	Mus musculus	2
10425104	10.1021/jm990094r	HeLa	2
9083487	10.1021/jm9606094	HeLa	2
10052974	10.1021/jm980559y	CCRF S-180	1

Data from ChEMBL 36 via Core Engine