Compound Detail
CHEMBL500387
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CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL500387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCEYVQJHAJGATA-MBCQSGEESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
2.52
ALogP
8
HBA
2
HBD
113.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of ovine COX1 | 16792405 |
| Prostaglandin G/H synthase 2 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human recombinant COX2 | 16792405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20121237 | 10.1021/np9006553 | Human immunodeficiency virus 1 | 3 |
| 20121237 | 10.1021/np9006553 | Prostaglandin G/H synthase 2 | 2 |
| 16792405 | 10.1021/np0504311 | Prostaglandin G/H synthase 1 | 1 |
| 16792405 | 10.1021/np0504311 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine