Compound Detail

CHEMBL146268

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O=C(NCCCl)Nc1ccc2c(c1)-c1ccccc1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL146268
Phase	Preclinical
Structure Type	MOL
InChI Key	XXCGEIHGCQTQSR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.8

MW (Da)

3.62

ALogP

HBA

HBD

41.1

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	5.38	5.38	4200.0	1
L1210 CHEMBL386	IC50	5.37	5.285	4300.0	2
LoVo CHEMBL614721	IC50	5.29	5.29	5100.0	1
K562 CHEMBL385	IC50	5.22	5.205	6000.0	2
MDA-MB-231 CHEMBL400	IC50	5.05	5.05	9000.0	1
CHO CHEMBL613853	IC50	5.03	5.03	9300.0	1
HT-29 CHEMBL384	IC50	4.89	4.89	13000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	4200.0	nM	5.38	Dose required to inhibit cell growth was determined against P388D1 cell line of ...	11262080
L1210	IC50	=	4300.0	nM	5.37	Dose required to inhibit cell growth was determined against L1210 cell line of m...	11262080
LoVo	IC50	=	5100.0	nM	5.29	Dose to inhibit cell growth determined against LoVo cell line of human adenocarc...	11262080
K562	IC50	=	6000.0	nM	5.22	Dose required to inhibit cell growth was determined against K562 cell line of ch...	11262080
L1210	IC50	=	6300.0	nM	5.2	In vitro cytotoxic activity required to inhibit murine lymphocytotic leukemia L1...	14584955
K562	IC50	=	6400.0	nM	5.19	In vitro cytotoxic activity required to inhibit human chronic myelogenous leukem...	14584955
MDA-MB-231	IC50	=	9000.0	nM	5.05	Dose required to inhibit cell growth was determined against MDA-MB-231 cell line...	11262080
CHO	IC50	=	9300.0	nM	5.03	Dose required to inhibit cell growth was determined against CHO cell line	11262080
HT-29	IC50	=	13000.0	nM	4.89	In vitro cytotoxic activity required to inhibit human colon adenocarcinoma HT-29...	14584955
HT-29	IC50	=	13000.0	nM	4.89	Dose required to inhibit cell growth was determined against HT-29 cell line of h...	11262080

PubMed	DOI	Target Context	# Activities
11262080	10.1021/jm0010264	MDA-MB-231	3
11262080	10.1021/jm0010264	Unchecked	2
14584955	10.1021/jm030908a	HT-29	1
14584955	10.1021/jm030908a	K562	1
14584955	10.1021/jm030908a	L1210	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