Compound Detail
CHEMBL428733
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C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@]4(O)C[C@@H](Br)CC[C@]34C)[C@@H]1CCC2=O
Basic Information
| ChEMBL ID | CHEMBL428733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLKYDCQNFBXTIF-NAWYTOPGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
383.3
MW (Da)
3.66
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| J774.A1 CHEMBL614040 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774.A1 | IC50 | = | 134.0 | nM | 6.87 | 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