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Compound Detail

CHEMBL566932

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C=C(C)CSc1cc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566932
Phase Preclinical
Structure Type MOL
InChI Key SDZMBKUVSKUCFK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
4.66
ALogP
4
HBA
1
HBD
73.6
PSA (Ų)
0.51
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 C19H17N3S
MW 319.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.22 5.22 6000.0 1
Cruzipain
CHEMBL3563
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of Beta-lactamase AmpC by quantitative high throughput screening 19908840
Cruzipain IC50 = 12000.0 nM 4.92 Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim... 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