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Compound Detail

CHEMBL265957

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CCOC(=O)SC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265957
Phase Preclinical
Structure Type MOL
InChI Key WNEGJFXAROHZJG-FMIVXFBMSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.61
ALogP
7
HBA
0
HBD
59.0
PSA (Ų)
0.62
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 C15H16N2O3S2
MW 336.44
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.04

Activity Summary

IC50 4 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.1 4.66 8000.0 2
Cruzipain
CHEMBL3563
 IC50 4.14 4.14 73000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of chymotrypsin in presence of 0.1% Triton X-100 18333608
Unchecked IC50 = 60000.0 nM 4.22 Inhibition of beta-lactamase AmpC 18333608
Cruzipain IC50 = 73000.0 nM 4.14 Inhibition of cruzain in presence of 0.01% Triton X-100 18333608

Literature References

PubMed DOI Target Context # Activities
18333608 10.1021/jm701500e Unchecked 6
18333608 10.1021/jm701500e Cruzipain 2

Data from ChEMBL 36 via Core Engine