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Compound Detail

CHEMBL4644529

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CCSC[C@@](O)([C@@H](Nc1cccc2nc(C)ccc12)c1ccc(C)cc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644529
Phase Preclinical
Structure Type MOL
InChI Key WRKMYXIBGVSMFG-FCHUYYIVSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
6.05
ALogP
4
HBA
2
HBD
45.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F3N2OS
MW 434.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.01

Activity Summary

EC50 1 meas. best 7.9
IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.6 8.6 2.5 1
Unchecked
CHEMBL612545
 EC50 7.9 7.9 12.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 2.512 nM 8.6 Immunomodulatory activity in human THP1 cells assessed as reduction in LPS-induc... 32631518
Unchecked EC50 = 12.59 nM 7.9 Inhibition of collagenase (unknown origin) transfected in human HeLa cells by lu... 32631518

Literature References

PubMed DOI Target Context # Activities
32631518 10.1016/j.bmcl.2020.127298 Unchecked 2
32631518 10.1016/j.bmcl.2020.127298 THP-1 2
32631518 10.1016/j.bmcl.2020.127298 No relevant target 1

Data from ChEMBL 36 via Core Engine