Compound Detail
CHEMBL3289107
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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3289107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOOOTJXCAVXHMX-VDHVTXALSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.8
MW (Da)
6.63
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 900.0 | nM | 6.05 | Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cell... | 24844534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24844534 | 10.1021/np500198g | Prostaglandin E synthase | 2 |
| 24844534 | 10.1021/np500198g | Prostaglandin G/H synthase 1 | 2 |
| 24844534 | 10.1021/np500198g | Prostaglandin G/H synthase 2 | 2 |
Data from ChEMBL 36 via Core Engine