Compound Detail
CHEMBL3963945
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Basic Information
| ChEMBL ID | CHEMBL3963945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCRVAAHURKFSNP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
2.59
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 5.98 | 5.98 | 1038.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.39 | 5.39 | 4047.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 1038.0 | nM | 5.98 | Displacement of (2S)-N-(2-pyrrol-1-ylphenyl)-1-[2-[1-(tritritiomethyl)benzimidaz... | 27818110 |
| Unchecked | Ki | = | 4047.0 | nM | 5.39 | Displacement of (2S)-N-(2-phenylphenyl)-1-[2-[1-(tritritiomethyl)benzimidazol-2-... | 27818110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Unchecked | 2 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Orexin receptor type 2 | 1 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Cytochrome P450 3A4 | 1 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | Cytochrome P450 2C9 | 1 |
| 27818110 | 10.1016/j.bmcl.2016.10.019 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine