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Compound Detail

CHEMBL108101

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C/C(=N/N=C(/N)S)c1cccc(/C(C)=N/N=C(/N)S)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108101
Phase Preclinical
Structure Type MOL
InChI Key YWQDIJCAXICZIA-BSHIDLADSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
1.62
ALogP
4
HBA
4
HBD
101.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N6S2
MW 308.44
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhodesain
CHEMBL4188
 IC50 6.48 6.48 330.0 1
Cruzipain
CHEMBL3563
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhodesain IC50 = 330.0 nM 6.48 Inhibition of rhodesain from Trypanosoma brucei rhodesiense 15163200
Cruzipain IC50 = 5000.0 nM 5.3 Inhibition of cruzain from Trypanosoma cruzi 15163200

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine