Compound Detail

CHEMBL538105

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C[N+](C)(C)CCCNC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL538105
Phase	Preclinical
Structure Type	MOL
InChI Key	DUCYVXCFEVBPSY-UHFFFAOYSA-N
Parent Compound	CHEMBL1189151
Active Moiety	CHEMBL1189151

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.4

MW (Da)

2.05

ALogP

HBA

HBD

58.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7S CHEMBL614328	IC50	6.05	6.05	900.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.48	5.48	3300.0	1
M4Beu cell line CHEMBL612270	IC50	4.84	4.84	14400.0	1
B16 CHEMBL381	IC50	4.71	4.71	19500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7S	IC50	=	900.0	nM	6.05	In vitro cytotoxicity activity against MCF7, by colony forming assay	11985479
NON-PROTEIN TARGET	IC50	=	3300.0	nM	5.48	In vitro cytotoxicity activity against M4 Dau, by colony forming assay	11985479
M4Beu cell line	IC50	=	14400.0	nM	4.84	In vitro cytotoxicity activity against M4 Beu, by colony forming assay	11985479
B16	IC50	=	19500.0	nM	4.71	In vitro cytotoxicity activity against B16, by colony forming assay	11985479

PubMed	DOI	Target Context	# Activities
11985479	10.1021/jm010926x	Unchecked	3
11985479	10.1021/jm010926x	NON-PROTEIN TARGET	3
11985479	10.1021/jm010926x	M4Beu cell line	2
11985479	10.1021/jm010926x	No relevant target	1
11985479	10.1021/jm010926x	B16	1
11985479	10.1021/jm010926x	MCF7S	1

Data from ChEMBL 36 via Core Engine