Compound Detail
CHEMBL3810258
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3810258 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SFQBHXHTLJQFQF-QRFRQXIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
1.17
ALogP
6
HBA
5
HBD
162.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2a... | 27019010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27019010 | 10.1021/acs.jmedchem.6b00134 | Prostaglandin G/H synthase 2 | 1 |
| 27019010 | 10.1021/acs.jmedchem.6b00134 | Prostaglandin G/H synthase 1 | 1 |
Data from ChEMBL 36 via Core Engine