Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4637564

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCSC[C@@](O)([C@@H](Nc1cccc2nc(C)ccc12)c1ccc(F)cc1OC)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637564
Phase Preclinical
Structure Type MOL
InChI Key OERHNGLYFBGPKK-FCHUYYIVSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
5.89
ALogP
5
HBA
2
HBD
54.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24F4N2O2S
MW 468.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.02

Activity Summary

EC50 1 meas. best 8.0
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 EC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 5.012 nM 8.3 Immunomodulatory activity in human THP1 cells assessed as reduction in LPS-induc... 32631518
Unchecked EC50 = 10.0 nM 8.0 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