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Compound Detail

CHEMBL421363

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N/C(S)=N/N=C/c1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421363
Phase Preclinical
Structure Type MOL
InChI Key OTKIBPHYGDDNDE-UUILKARUSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

248.1
MW (Da)
2.57
ALogP
2
HBA
2
HBD
50.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H7Cl2N3S
MW 248.14
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.51

Activity Summary

IC50 3 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 6.25 6.25 559.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 560.0 nM 6.25 Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain... 12061873
Cruzipain IC50 = 560.0 nM 6.25 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562
Cruzipain IC50 = 559.76 nM 6.25 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562

Literature References

PubMed DOI Target Context # Activities
37054562 10.1016/j.ejmech.2023.115345 Cruzipain 2
12061873 10.1021/jm010459j Cruzipain 1

Data from ChEMBL 36 via Core Engine