Compound Detail
CHEMBL96756
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CC(=O)OC1=C[C@@]2(C)C(=CC1=O)C=C[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL96756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIAHKWZVSRBHNZ-NUGQTKNSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.89
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 3000.0 | nM | 5.52 | Compound was evaluated for inhibition of Interleukin (IL1-beta) release in human... | 9873630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873630 | 10.1016/s0960-894x(98)00521-6 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine