Compound Detail
CHEMBL393773
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CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL393773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMGVSNRVGURTQV-RYWLMXRFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
446.7
MW (Da)
5.97
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| J774.A1 CHEMBL614040 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774.A1 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of LPS-induced TNFalpha production in mouse J774A.1 cells | 17892941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17892941 | 10.1016/j.bmc.2007.09.012 | J774.A1 | 1 |
Data from ChEMBL 36 via Core Engine