Compound Detail
CHEMBL4789694
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CC(=O)O[C@@H]1[C@@](O)(CO)[C@@H]2CC[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](OC(C)=O)[C@@](O)(OC5)[C@]13C2
Basic Information
| ChEMBL ID | CHEMBL4789694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCZHLPJUVBJZKU-DGZIZKKJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
1.53
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.4 | 4.4 | 40100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 40100.0 | nM | 4.4 | Inhibition of LPS-induced NO production in mouse BV-2 cells | 32993289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32993289 | 10.1021/acs.jnatprod.9b01281 | Unchecked | 1 |
| 32993289 | 10.1021/acs.jnatprod.9b01281 | BV-2 | 1 |
Data from ChEMBL 36 via Core Engine