Compound Detail
CHEMBL42704
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
Basic Information
| ChEMBL ID | CHEMBL42704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEAKREROURREBP-WJETYUGFSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.7
MW (Da)
6.40
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 5.96 | 5.8525 | 1100.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of nitric oxide (NO) production induced by interferon-gamma (IFN-gamm... | 11063620 |
| Mus musculus | IC50 | = | 1400.0 | nM | 5.85 | Inhibitory activity against production of nitric oxide induced by interferon-gam... | 10617085 |
| Mus musculus | IC50 | = | 1400.0 | nM | 5.85 | Compound was evaluated for inhibitory activity against production of nitric oxid... | 9873608 |
| Mus musculus | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory activity on IFN-gamma-induced nitric oxide production in mouse macrop... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00279-5 | Mus musculus | 1 |
| 10617085 | 10.1016/s0960-894x(99)00623-x | Mus musculus | 1 |
| 9873608 | 10.1016/s0960-894x(98)00479-x | Mus musculus | 1 |
| 11063620 | 10.1021/jm0002230 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine