Compound Detail

CHEMBL261218

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NC(=S)N/N=C(/CCc1ccccc1)c1cccc(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL261218
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDCVELFLAQPFOQ-CYVLTUHYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

301.4

MW (Da)

3.00

ALogP

HBA

HBD

50.4

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.93

EC50 1 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Procathepsin L CHEMBL3837	IC50	6.93	6.93	118.0	1
Unchecked CHEMBL612545	IC50	6.41	6.41	390.0	1
Trypanosoma brucei CHEMBL612849	EC50	5.22	5.22	6000.0	1
Cathepsin B CHEMBL4072	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Procathepsin L	IC50	=	118.0	nM	6.93	Inhibition of human cathepsin L	18420405
Unchecked	IC50	=	390.0	nM	6.41	Inhibition of Trypanosoma brucei rhodesain	18420405
Trypanosoma brucei	EC50	=	6000.0	nM	5.22	Antitrypanosomal activity against Trypanosoma brucei	18420405
Cathepsin B	IC50	=	22000.0	nM	4.66	Inhibition of human 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