Compound Detail
CHEMBL399157
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C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O
Basic Information
| ChEMBL ID | CHEMBL399157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDKAWCFXCLMFBY-IPDBMXHFSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
318.5
MW (Da)
3.10
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.96 | 6.44 | 110.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.71 | 5.6 | 1960.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells after 24 ... | 14510600 |
| RAW264.7 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by ... | 14510600 |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of nitric oxide synthase in mouse BV2 cells assessed as inhibition of... | 18161942 |
| NON-PROTEIN TARGET | IC50 | = | 1960.0 | nM | 5.71 | Antiinflammatory activity in FMLP/CB activated human neutrophils assessed as inh... | 23347584 |
| NON-PROTEIN TARGET | IC50 | = | 3220.0 | nM | 5.49 | Antiinflammatory activity in FMLP/CB activated human neutrophils assessed as inh... | 23347584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18161942 | 10.1021/np070383f | Unchecked | 2 |
| 14510600 | 10.1021/np030139y | Unchecked | 2 |
| 14510600 | 10.1021/np030139y | RAW264.7 | 2 |
| 23347584 | 10.1021/np300699f | NON-PROTEIN TARGET | 2 |
| 18161942 | 10.1021/np070383f | A549 | 1 |
| 18161942 | 10.1021/np070383f | MCF7 | 1 |
| 18161942 | 10.1021/np070383f | KB | 1 |
| 18161942 | 10.1021/np070383f | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine