Compound Detail

CHEMBL2325790

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O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc([N+](=O)[O-])ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2325790
Phase	Preclinical
Structure Type	MOL
InChI Key	IOERPQXTHXIFKK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.2

MW (Da)

5.28

ALogP

HBA

HBD

85.1

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	EC50	5.34	5.34	4600.0	1
Raji CHEMBL614628	EC50	4.92	4.92	12000.0	1
HEK293 CHEMBL614818	EC50	4.82	4.82	15000.0	1
BJ CHEMBL614358	EC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	EC50	=	4600.0	nM	5.34	Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ...	23484493
Raji	EC50	=	12000.0	nM	4.92	Cytotoxicity against human Raji cells after 72 hrs by Cell Titre Glo assay	23484493
HEK293	EC50	=	15000.0	nM	4.82	Cytotoxicity against HEK293 cells after 72 hrs by Cell Titre Glo assay	23484493
BJ	EC50	=	18000.0	nM	4.75	Cytotoxicity against human BJ cells after 72 hrs by Cell Titre Glo assay	23484493

PubMed	DOI	Target Context	# Activities
23484493	10.1021/jm301687p	No relevant target	1
23484493	10.1021/jm301687p	BJ	1
23484493	10.1021/jm301687p	HEK293	1
23484493	10.1021/jm301687p	Raji	1
23484493	10.1021/jm301687p	Trypanosoma brucei brucei	1
23484493	10.1021/jm301687p	ADMET	1
23484493	10.1021/jm301687p	HepG2	1

Data from ChEMBL 36 via Core Engine