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Compound Detail

CHEMBL5556163

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O=C(CC(S)C(F)(F)F)Nc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5556163
Phase Preclinical
Structure Type MOL
InChI Key KWJMGAJMPYLWOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
2.57
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H10F3NO3S
MW 293.27
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5600.0 nM 5.25 Inhibition of NDM1 (unknown origin) 38242072

Literature References

PubMed DOI Target Context # Activities
38242072 10.1016/j.ejmech.2024.116140 Unchecked 1

Data from ChEMBL 36 via Core Engine