Compound Detail

CHEMBL423213

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C[C@H](CCl)NC(=O)Nc1ccc2c(c1)-c1ccccc1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL423213
Phase	Preclinical
Structure Type	MOL
InChI Key	JOYKDSNJBBERPG-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.8

MW (Da)

4.01

ALogP

HBA

HBD

41.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	5.38	5.38	4200.0	1
K562 CHEMBL385	IC50	5.29	5.29	5100.0	1
HT-29 CHEMBL384	IC50	5.18	5.18	6600.0	1
T-24 CHEMBL614774	IC50	5.13	5.13	7400.0	1
B16 CHEMBL381	IC50	5.03	5.03	9300.0	1
MCF7 CHEMBL387	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	4200.0	nM	5.38	In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1...	14584955
K562	IC50	=	5100.0	nM	5.29	In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem...	14584955
HT-29	IC50	=	6600.0	nM	5.18	In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29...	14584955
T-24	IC50	=	7400.0	nM	5.13	In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell...	14584955
B16	IC50	=	9300.0	nM	5.03	In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line	14584955
MCF7	IC50	=	10000.0	nM	5.0	In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ...	14584955

PubMed	DOI	Target Context	# Activities
14584955	10.1021/jm030908a	B16	1
14584955	10.1021/jm030908a	HT-29	1
14584955	10.1021/jm030908a	K562	1
14584955	10.1021/jm030908a	L1210	1
14584955	10.1021/jm030908a	MCF7	1
14584955	10.1021/jm030908a	T-24	1
18023585	10.1016/j.bmc.2007.11.004	HT-29	1

Data from ChEMBL 36 via Core Engine