Compound Detail
CHEMBL3655668
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C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-c1ncccn1
Basic Information
| ChEMBL ID | CHEMBL3655668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAEPLEBEZUHESC-HZPDHXFCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
3.70
ALogP
6
HBA
1
HBD
105.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL1275216 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL1075232 | Ki | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 37.0 | nM | 7.43 | Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al... | - |
| Orexin/Hypocretin receptor type 1 | Ki | = | 84.0 | nM | 7.08 | Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al... | - |
Data from ChEMBL 36 via Core Engine