Compound Detail
CHEMBL3622322
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Basic Information
| ChEMBL ID | CHEMBL3622322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAZNCIHVTQDHPY-MRXNPFEDSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
2.42
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.92
IC50 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 12.0 | nM | 7.92 | Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c... | 25613676 |
| Unchecked | IC50 | = | 82.0 | nM | 7.09 | Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH... | 25613676 |
| Orexin receptor type 2 | Ki | = | 3600.0 | nM | 5.44 | Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b... | 25613676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Unchecked | 3 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Orexin receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine