Compound Detail
CHEMBL446171
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Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)C1CCC(c3ccc(NC(=N)c4cccs4)cc3)CC1)O2
Basic Information
| ChEMBL ID | CHEMBL446171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FALMIVYOZSZXLI-SGSZRKLKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.7
MW (Da)
7.44
ALogP
5
HBA
3
HBD
82.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.04 | 6.04 | 920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 920.0 | nM | 6.04 | Inhibitory activity against neuronal nitric oxide synthase | 14667223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14667223 | 10.1021/jm030301u | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine