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Compound Detail

CHEMBL567529

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Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567529
Phase Preclinical
Structure Type MOL
InChI Key NWOAKOHSNMYZJJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.9
MW (Da)
4.93
ALogP
5
HBA
0
HBD
58.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClN3OS
MW 365.85
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.82

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 4.92 4.92 12000.0 1
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 12000.0 nM 4.92 Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim... 19908840
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of Beta-lactamase AmpC by quantitative high throughput screening 19908840

Literature References

PubMed DOI Target Context # Activities
19908840 10.1021/jm901070c Cruzipain 2
19908840 10.1021/jm901070c Unchecked 1

Data from ChEMBL 36 via Core Engine