Compound Detail

CHEMBL261438

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Cc1ccc(/C(=N\NC(N)=S)c2cc(Cl)cc(Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL261438
Phase	Preclinical
Structure Type	MOL
InChI Key	SWWHTWZROMUIHA-XMHGGMMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.3

MW (Da)

3.89

ALogP

HBA

HBD

50.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.96

EC50 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	IC50	7.96	7.96	11.0	1
Unchecked CHEMBL612545	IC50	7.34	6.28	46.0	2
Trypanosoma brucei CHEMBL612849	EC50	5.96	5.96	1100.0	1
Cathepsin B CHEMBL4072	IC50	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	IC50	=	11.0	nM	7.96	Inhibition of human cathepsin L	18420405
Unchecked	IC50	=	46.0	nM	7.34	Inhibition of Trypanosoma brucei rhodesain	18420405
Trypanosoma brucei	EC50	=	1100.0	nM	5.96	Antitrypanosomal activity against Trypanosoma brucei	18420405
Cathepsin B	IC50	=	1800.0	nM	5.75	Inhibition of human cathepsin B	18420405
Unchecked	IC50	=	6000.0	nM	5.22	Inhibition of Trypanosoma brucei cathepsin B	18420405

PubMed	DOI	Target Context	# Activities
18420405	10.1016/j.bmcl.2008.03.083	Unchecked	2
18420405	10.1016/j.bmcl.2008.03.083	Trypanosoma brucei	1
18420405	10.1016/j.bmcl.2008.03.083	Procathepsin L	1
18420405	10.1016/j.bmcl.2008.03.083	Cathepsin B	1
18420405	10.1016/j.bmcl.2008.03.083	ADMET	1

Data from ChEMBL 36 via Core Engine