Compound Detail

CHEMBL4159949

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CN1c2ccccc2C(=O)N2CCc3c(n(CCCOC(=O)CCCCC4CCSS4)c4ccccc34)C21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4159949
Phase	Preclinical
Structure Type	MOL
InChI Key	NVFGTRLNVBVSMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.8

MW (Da)

6.44

ALogP

HBA

HBD

54.8

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.68	5.68	2090.0	1
Caco-2 CHEMBL614058	IC50	5.55	5.55	2840.0	1
MCF7 CHEMBL387	IC50	4.4	4.4	39740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	2090.0	nM	5.68	Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay	29635169
Caco-2	IC50	=	2840.0	nM	5.55	Antiproliferative activity against human Caco2 cells after 72 hrs by MTT assay	29635169
MCF7	IC50	=	39740.0	nM	4.4	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	29635169

PubMed	DOI	Target Context	# Activities
29635169	10.1016/j.ejmech.2018.04.009	Bel-7402	1
29635169	10.1016/j.ejmech.2018.04.009	MCF7	1
29635169	10.1016/j.ejmech.2018.04.009	SGC-7901	1
29635169	10.1016/j.ejmech.2018.04.009	Caco-2	1
29635169	10.1016/j.ejmech.2018.04.009	HL-60	1
29635169	10.1016/j.ejmech.2018.04.009	PBMC	1

Data from ChEMBL 36 via Core Engine