Compound Detail
CHEMBL4746391
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C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)/C(C)=C\C)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
Basic Information
| ChEMBL ID | CHEMBL4746391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCVOJPQEMAKKFV-TXPCZTDQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.6
MW (Da)
5.53
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.69 | 4.69 | 20340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20340.0 | nM | 4.69 | Inhibition of NF-kappaB activation in mouse RaW264.7 cells assessed as reduction... | 33306388 |
| Unchecked | IC50 | = | 20340.0 | nM | 4.69 | Inhibition of NF-kappaB activation in mouse RaW264.7 cells assessed as reduction... | 33306388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33306388 | 10.1021/acs.jnatprod.0c00990 | Unchecked | 19 |
| 33306388 | 10.1021/acs.jnatprod.0c00990 | Mus musculus | 4 |
| 33306388 | 10.1021/acs.jnatprod.0c00990 | RAW264.7 | 3 |
| 33306388 | 10.1021/acs.jnatprod.0c00990 | MAP kinase p38 | 1 |
Data from ChEMBL 36 via Core Engine