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Compound Detail

CHEMBL4633027

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CC[C@H]1c2c(cc(F)c(F)c2O)[C@H](Nc2cccc3[nH]c(=O)ccc23)[C@@](O)(C(F)(F)F)C1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633027
Phase Preclinical
Structure Type MOL
InChI Key GUXWPNLMZJPBSN-NMZGBQFUSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
4.48
ALogP
5
HBA
4
HBD
94.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F5N2O4
MW 484.42
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.08

Activity Summary

EC50 1 meas. best 8.0
IC50 1 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.2 8.2 6.3 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 = 6.31 nM 8.2 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