Compound Detail
CHEMBL496249
PETROSASPONGIOLIDE P Enter ChEMBL ID:
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C[C@]1(CO)CCC[C@]2(C)[C@H]3CC[C@@H]4C(O)O[C@@H](C5=CC(=O)OC5O)C[C@H]4[C@]3(C)CC[C@H]12
Basic Information
| ChEMBL ID | CHEMBL496249 |
| Name | PETROSASPONGIOLIDE P |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILNQYSBBUXQHRX-YJOYYSTDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
3.14
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase A2 CHEMBL4426 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase A2 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human synovial secretory PLA2 | 9599251 |
| Unchecked | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of human synovial sPLA2 | 10757711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10757711 | 10.1021/np990374+ | Unchecked | 6 |
| 9599251 | 10.1021/np9704922 | Phospholipase A2 | 4 |
| 10757711 | 10.1021/np990374+ | ADMET | 1 |
| 9599251 | 10.1021/np9704922 | Acidic phospholipase A2 2 | 1 |
| 9599251 | 10.1021/np9704922 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine