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Compound Detail

CHEMBL567337

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O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL567337
Phase Preclinical
Structure Type MOL
InChI Key XQCHCSNWSFGELX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
3.91
ALogP
6
HBA
1
HBD
79.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O3S3
MW 419.55
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.69

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