Compound Detail
CHEMBL3134503
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C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3134503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKOZJQGYGZZFJY-AJNNAGPSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.7
MW (Da)
6.83
ALogP
3
HBA
1
HBD
69.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| J774 CHEMBL614123 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774 | IC50 | = | 300.0 | nM | 6.52 | Antiinflammatory activity against mouse J774 cells assessed as inhibition of LPS... | 26915998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26915998 | 10.1021/acs.jnatprod.5b00709 | J774 | 7 |
| - | 10.1039/C3MD00282A | Leishmania donovani | 4 |
Data from ChEMBL 36 via Core Engine