Compound Detail
CHEMBL1765578
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1765578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQENJHAAXSFPAJ-WKQZTKKJSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
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 7 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 6.77 | 6.555 | 170.0 | 4 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 170.0 | nM | 6.77 | Compound was evaluated for inhibitory activity against production of nitric oxid... | 9873608 |
| NON-PROTEIN TARGET | IC50 | = | 170.0 | nM | 6.77 | Antiinflammatory activity in mouse macrophages assessed as inhibition of IFN-gam... | 23837912 |
| Mus musculus | IC50 | = | 200.0 | nM | 6.7 | Inhibitory activity against production of nitric oxide induced by interferon-gam... | 10617085 |
| Mus musculus | IC50 | = | 200.0 | nM | 6.7 | Inhibition of nitric oxide (NO) production induced by interferon-gamma (IFN-gamm... | 11063620 |
| Nitric oxide synthase, inducible | IC50 | = | 200.0 | nM | 6.7 | Inhibition of inducible nitric oxide synthase in activated macrophages | 15837296 |
| RAW264.7 | IC50 | = | 200.0 | nM | 6.7 | Antiinflammatory activity against IFN-gamma, TNF-alpha and IL-1-stimulated mouse... | 21309592 |
| Mus musculus | IC50 | = | 900.0 | nM | 6.05 | 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 |
| 15837296 | 10.1016/j.bmcl.2005.03.031 | Nitric oxide synthase, inducible | 1 |
| 21309592 | 10.1021/np100826q | RAW264.7 | 1 |
| 23837912 | 10.1021/jm400224q | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine