Compound Detail

CHEMBL88734

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C/C(=N\N=C(\N)S)c1cccc(Br)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88734
Phase	Preclinical
Structure Type	MOL
InChI Key	WJQYKRIBWNZUHM-WUXMJOGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

272.2

MW (Da)

2.42

ALogP

HBA

HBD

50.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rhodesain CHEMBL4188	IC50	7.3	7.3	50.0	1
Unchecked CHEMBL612545	IC50	7.3	7.3	50.0	1
Cruzipain CHEMBL3563	IC50	7.22	6.96	60.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rhodesain	IC50	=	50.0	nM	7.3	Inhibition of rhodesain from Trypanosoma brucei rhodesiense	15163200
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of Trypanosoma brucei rhodesain	23611656
Cruzipain	IC50	=	60.0	nM	7.22	Inhibition of cruzain from Trypanosoma cruzi	15163200
Cruzipain	IC50	=	109.5	nM	6.96	Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub...	37054562
Cruzipain	IC50	=	109.65	nM	6.96	Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub...	37054562
Cruzipain	IC50	=	200.0	nM	6.7	Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain...	12061873

PubMed	DOI	Target Context	# Activities
37054562	10.1016/j.ejmech.2023.115345	Cruzipain	2
12061873	10.1021/jm010459j	Cruzipain	1
12061873	10.1021/jm010459j	Trypanosoma cruzi	1
12061873	10.1021/jm010459j	No relevant target	1
15163200	10.1021/jm030549j	Cruzipain	1
15163200	10.1021/jm030549j	NON-PROTEIN TARGET	1
15163200	10.1021/jm030549j	Rhodesain	1
15163200	10.1021/jm030549j	Trypanosoma brucei rhodesiense	1
23611656	10.1021/jm301424d	Trypanosoma brucei	1
23611656	10.1021/jm301424d	Unchecked	1

Data from ChEMBL 36 via Core Engine