Compound Detail
CHEMBL5632670
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COc1c(F)cc([C@@H]2C3=C(O[C@H]2C(=O)c2ccccc2)C(=O)c2ccccc2C3=O)cc1F
Basic Information
| ChEMBL ID | CHEMBL5632670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBMGTVVPQDIEKJ-KBMIEXCESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
4.67
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.7
IC50 1 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.7 | 5.3233 | 1990.0 | 3 |
| RAW264.7 CHEMBL612557 | IC50 | 5.45 | 5.45 | 3520.0 | 1 |
| Prostaglandin E synthase CHEMBL5658 | Ki | 4.04 | 4.04 | 90500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1990.0 | nM | 5.7 | Inhibition of COX-2 (unknown origin) | 38522589 |
| Unchecked | Ki | = | 2200.0 | nM | 5.66 | Inhibition of NOS (unknown origin) | 38522589 |
| RAW264.7 | IC50 | = | 3520.0 | nM | 5.45 | Antiinflammatory activity in LPS activated mouse RAW264.7 cells assessed as inhi... | 38522589 |
| Unchecked | Ki | = | 24640.0 | nM | 4.61 | Inhibition of COX-1 (unknown origin) | 38522589 |
| Prostaglandin E synthase | Ki | = | 90500.0 | nM | 4.04 | Inhibition of mPGES-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