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Compound Detail

CHEMBL5633552

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COc1ccc([C@@H]2C3=C(O[C@H]2C(=O)c2ccccc2)C(=O)c2ccccc2C3=O)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633552
Phase Preclinical
Structure Type MOL
InChI Key MQTHWLLXOOESRA-CJFMBICVSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
4.53
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H17FO5
MW 428.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.02

Activity Summary

Ki 4 meas. best 5.71
IC50 1 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.81 5.81 1540.0 1
Unchecked
CHEMBL612545
 Ki 5.71 5.3767 1950.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 1540.0 nM 5.81 Antiinflammatory activity in LPS activated mouse RAW264.7 cells assessed as inhi... 38522589
Unchecked Ki = 1950.0 nM 5.71 Inhibition of NOS (unknown origin) 38522589
Unchecked Ki = 3080.0 nM 5.51 Inhibition of COX-2 (unknown origin) 38522589
Unchecked Ki = 12320.0 nM 4.91 Inhibition of COX-1 (unknown origin) 38522589

Literature References

PubMed DOI Target Context # Activities
38522589 10.1016/j.bmcl.2024.129714 RAW264.7 13
38522589 10.1016/j.bmcl.2024.129714 Unchecked 3
38522589 10.1016/j.bmcl.2024.129714 Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine