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Compound Detail

CHEMBL4641277

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

Basic Information

ChEMBL ID CHEMBL4641277
Phase Preclinical
Structure Type MOL
InChI Key YYMAKKVQTIXLSK-FCHUYYIVSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.9
MW (Da)
5.35
ALogP
5
HBA
2
HBD
57.6
PSA (Ų)
0.44
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 C23H24ClF4N3O2
MW 485.91
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

EC50 1 meas. best 7.4
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 7.4 7.4 39.8 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 = 39.81 nM 7.4 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