Compound Detail
CHEMBL196027
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1
Basic Information
| ChEMBL ID | CHEMBL196027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGVCPRLQICAVQJ-BQSMYOSZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.7
MW (Da)
6.29
ALogP
4
HBA
1
HBD
95.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 40.0 | nM | 7.4 | Inhibition of inducible nitric oxide synthase in activated macrophages | 15837296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837296 | 10.1016/j.bmcl.2005.03.031 | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine