Compound Detail
CHEMBL515920
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C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL515920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCOKATFNRPZIIU-NIZSJLHKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
4.15
ALogP
5
HBA
5
HBD
118.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.1 | 4.1 | 78960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 78960.0 | nM | 4.1 | Inhibition of LPS-induced NF-kappaB activation in HEK293 cells incubated for 4 h... | 23632365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21384845 | 10.1021/np1007922 | RAW264.7 | 7 |
| 21384845 | 10.1021/np1007922 | HEK293 | 5 |
| 23632365 | 10.1016/j.bmc.2013.03.018 | RAW264.7 | 5 |
| 1279126 | 10.1021/np50086a006 | Human immunodeficiency virus 1 | 2 |
| 1279126 | 10.1021/np50086a006 | ADMET | 2 |
| 23632365 | 10.1016/j.bmc.2013.03.018 | Unchecked | 2 |
| 11277757 | 10.1021/np000486x | Hepatocyte | 1 |
| 1279126 | 10.1021/np50086a006 | C8166 | 1 |
| 1279126 | 10.1021/np50086a006 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 1279126 | 10.1021/np50086a006 | rhinovirus A1B | 1 |
| 1279126 | 10.1021/np50086a006 | Sindbis virus | 1 |
| 19795885 | 10.1021/np900237a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine