Compound Detail
CHEMBL382378
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CC1=C(CO)C(=O)OC([C@@H](C)C2CCC3C4C(CC[C@@]32C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@H]2O[C@@H]42)C1
Basic Information
| ChEMBL ID | CHEMBL382378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWVMHXZWAKRDGG-BXPVTVRASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.35
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of TNF-induced NF-kappaB-mediated IL6 promoter expression in mouse L9... | 17150968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17150968 | 10.1074/jbc.m606728200 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 2 |
| 16513346 | 10.1016/j.bmcl.2006.02.039 | HUVEC | 1 |
| 17150968 | 10.1074/jbc.m606728200 | Unchecked | 1 |
| 24625088 | 10.1021/jm401279n | NON-PROTEIN TARGET | 1 |
| 24625088 | 10.1021/jm401279n | Heat shock 70 kDa protein 6 | 1 |
Data from ChEMBL 36 via Core Engine