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Compound Detail

CHEMBL566690

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O=C(CS[n+]1cc(-c2ccc(F)cc2)cs1)NC(=O)NCc1ccco1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566690
Phase Preclinical
Structure Type MOL
InChI Key YSOFEGVUXCMPPL-UHFFFAOYSA-N
Parent Compound CHEMBL1197311
Active Moiety CHEMBL1197311
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.96
ALogP
5
HBA
2
HBD
75.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClFN3O3S2
MW 427.91
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
Cruzipain
CHEMBL3563
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of Beta-lactamase AmpC by quantitative high throughput screening 19908840
Cruzipain IC50 = 60000.0 nM 4.22 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