Compound Detail
CHEMBL3808516
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COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3808516 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZBJJNBPLSVMNMG-CUWPLCDZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
1.26
ALogP
7
HBA
4
HBD
151.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 22000.0 | nM | 4.66 | 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