Compound Detail

CHEMBL260921

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NC(=S)N/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260921
Phase	Preclinical
Structure Type	MOL
InChI Key	LJSGOJMCGFKQHB-JJFYIABZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

4.37

ALogP

HBA

HBD

50.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.15

EC50 1 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.15	7.485	7.0	2
Procathepsin L CHEMBL3837	IC50	8.0	8.0	10.1	1
Cathepsin B CHEMBL4072	IC50	6.52	6.52	300.0	1
Trypanosoma brucei CHEMBL612849	EC50	5.16	5.16	7000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	7.0	nM	8.15	Inhibition of Trypanosoma brucei rhodesain	18420405
Procathepsin L	IC50	=	10.1	nM	8.0	Inhibition of human cathepsin L	18420405
Unchecked	IC50	=	150.0	nM	6.82	Inhibition of Trypanosoma brucei cathepsin B	18420405
Cathepsin B	IC50	=	300.0	nM	6.52	Inhibition of human cathepsin B	18420405
Trypanosoma brucei	EC50	=	7000.0	nM	5.16	Antitrypanosomal activity against Trypanosoma brucei	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