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Compound Detail

CHEMBL90354

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FC(F)(F)c1cccc(NC(=S)N2CCC(c3cccc(Cl)c3)=N2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90354
Phase Preclinical
Structure Type MOL
InChI Key VXIWZFAGOAEKKV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

383.8
MW (Da)
5.17
ALogP
2
HBA
1
HBD
27.6
PSA (Ų)
0.73
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClF3N3S
MW 383.83
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.06

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 1700.0 nM 5.77 Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain... 12061873

Literature References

PubMed DOI Target Context # Activities
12061873 10.1021/jm010459j Cruzipain 1

Data from ChEMBL 36 via Core Engine