Compound Detail

CHEMBL358165

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CCC(C)c1ccc(NC(=O)NCCCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL358165
Phase	Preclinical
Structure Type	MOL
InChI Key	MFRKQGKZDBAMKJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.8

MW (Da)

3.56

ALogP

HBA

HBD

41.1

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	5.89	5.795	1300.0	2
L1210 CHEMBL386	IC50	5.89	5.795	1300.0	2
HT-29 CHEMBL384	IC50	5.75	5.595	1800.0	2
LoVo CHEMBL614721	IC50	5.66	5.66	2200.0	1
P388 CHEMBL389	IC50	5.62	5.62	2400.0	1
MDA-MB-231 CHEMBL400	IC50	5.51	5.51	3100.0	1
T-24 CHEMBL614774	IC50	5.43	5.43	3700.0	1
CHO CHEMBL613853	IC50	5.4	5.4	4000.0	1
B16 CHEMBL381	IC50	5.3	5.3	5000.0	1
MCF7 CHEMBL387	IC50	5.28	5.28	5200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	1300.0	nM	5.89	Dose required to inhibit cell growth was determined against K562 cell line of ch...	11262080
L1210	IC50	=	1300.0	nM	5.89	Dose required to inhibit cell growth was determined against L1210 cell line of m...	11262080
HT-29	IC50	=	1800.0	nM	5.75	In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29...	14584955
K562	IC50	=	2000.0	nM	5.7	In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem...	14584955
L1210	IC50	=	2000.0	nM	5.7	In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1...	14584955
LoVo	IC50	=	2200.0	nM	5.66	Dose to inhibit cell growth determined against LoVo cell line of human adenocarc...	11262080
P388	IC50	=	2400.0	nM	5.62	Dose required to inhibit cell growth was determined against P388D1 cell line of ...	11262080
MDA-MB-231	IC50	=	3100.0	nM	5.51	Dose required to inhibit cell growth was determined against MDA-MB-231 cell line...	11262080
HT-29	IC50	=	3600.0	nM	5.44	Dose required to inhibit cell growth was determined against HT-29 cell line of h...	11262080
T-24	IC50	=	3700.0	nM	5.43	In vitro cytotoxic activity required to inhibit human bladder carcinoma T24 cell...	14584955
CHO	IC50	=	4000.0	nM	5.4	Dose required to inhibit cell growth was determined against CHO cell line	11262080
B16	IC50	=	5000.0	nM	5.3	In vitro cytotoxic activity required to inhibit murine melanoma B16 cell line	14584955
MCF7	IC50	=	5200.0	nM	5.28	In vitro cytotoxic activity required to inhibit human estrogen-sensitive breast ...	14584955

PubMed	DOI	Target Context	# Activities
11262080	10.1021/jm0010264	MDA-MB-231	3
11262080	10.1021/jm0010264	Unchecked	2
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
11262080	10.1021/jm0010264	LoVo	1
11262080	10.1021/jm0010264	P388	1
11262080	10.1021/jm0010264	CHO	1
11262080	10.1021/jm0010264	K562	1
11262080	10.1021/jm0010264	L1210	1
11262080	10.1021/jm0010264	HT-29	1
11262080	10.1021/jm0010264	Glutathione reductase, mitochondrial	1
18023585	10.1016/j.bmc.2007.11.004	HT-29	1

Data from ChEMBL 36 via Core Engine