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

CHEMBL4647195

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
COc1ccc([C@H](Nc2cccc3nc(C)ccc23)[C@](O)(CC#N)C(F)(F)F)c(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647195
Phase Preclinical
Structure Type MOL
InChI Key PNHARJXYDLFMLI-LEWJYISDSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.9
MW (Da)
5.70
ALogP
5
HBA
2
HBD
78.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClF4N3O2
MW 467.85
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.82

Activity Summary

EC50 1 meas. best 8.8
IC50 1 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.9 8.9 1.3 1
Unchecked
CHEMBL612545
 EC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 1.259 nM 8.9 Immunomodulatory activity in human THP1 cells assessed as reduction in LPS-induc... 32631518
Unchecked EC50 = 1.585 nM 8.8 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