Compound Detail

CHEMBL148361

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CC(C)c1ccc(NC(=O)N[C@@H](C)CCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL148361
Phase	Preclinical
Structure Type	MOL
InChI Key	IZEQTRZUXDFOMV-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.8

MW (Da)

3.56

ALogP

HBA

HBD

41.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.05	6.05	900.0	1
L1210 CHEMBL386	IC50	6.05	6.05	900.0	1
HT-29 CHEMBL384	IC50	6.0	6.0	1000.0	1
T-24 CHEMBL614774	IC50	5.72	5.72	1900.0	1
B16 CHEMBL381	IC50	5.64	5.64	2300.0	1
MCF7 CHEMBL387	IC50	5.54	5.54	2900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	900.0	nM	6.05	In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem...	14584955
L1210	IC50	=	900.0	nM	6.05	In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1...	14584955
HT-29	IC50	=	1000.0	nM	6.0	In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29...	14584955
T-24	IC50	=	1900.0	nM	5.72	In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell...	14584955
B16	IC50	=	2300.0	nM	5.64	In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line	14584955
MCF7	IC50	=	2900.0	nM	5.54	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