Compound Detail

CHEMBL4464038

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4464038
Phase	Preclinical
Structure Type	MOL
InChI Key	ONUZJMSWJSUNIH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.3

MW (Da)

4.72

ALogP

HBA

HBD

73.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania major CHEMBL612879	IC50	6.05	6.05	890.0	2
BHK-21 CHEMBL614527	IC50	5.86	5.86	1390.0	1
NCI-H157 CHEMBL614783	IC50	5.76	5.76	1730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania major	IC50	=	890.0	nM	6.05	Antileishmanial activity against promastigote form of Leishmania major assessed ...	32668302
Leishmania major	IC50	=	890.0	nM	6.05	Antileishmanial activity against Leishmania major measured after 10 mins	32771798
BHK-21	IC50	=	1390.0	nM	5.86	Cytotoxicity against BHK21 cells assessed as reduction in cell viability after 4...	31404864
NCI-H157	IC50	=	1730.0	nM	5.76	Cytotoxicity against human NCI-H157 cells assessed as reduction in cell viabilit...	31404864

PubMed	DOI	Target Context	# Activities
31404864	10.1016/j.ejmech.2019.111587	BHK-21	1
31404864	10.1016/j.ejmech.2019.111587	NCI-H157	1
32668302	10.1016/j.ejmech.2020.112514	Leishmania major	1
32771798	10.1016/j.ejmech.2020.112652	Leishmania major	1

Data from ChEMBL 36 via Core Engine