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Compound Detail

CHEMBL4641137

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COc1ccc([C@H](Nc2cc(F)cc3[nH]c(=O)ccc23)[C@](O)(CN(C)C)C(F)(F)F)c(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641137
Phase Preclinical
Structure Type MOL
InChI Key XLDISNKVBWLKEK-LEWJYISDSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

505.9
MW (Da)
4.48
ALogP
5
HBA
3
HBD
77.6
PSA (Ų)
0.41
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 C22H21ClF5N3O3
MW 505.87
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

EC50 1 meas. best 8.4
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.4 8.4 4.0 1
THP-1
CHEMBL614245
 IC50 8.1 8.1 7.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.981 nM 8.4 Inhibition of collagenase (unknown origin) transfected in human HeLa cells by lu... 32631518
THP-1 IC50 = 7.943 nM 8.1 Immunomodulatory activity in human THP1 cells assessed as reduction in LPS-induc... 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