Compound Detail
CHEMBL3891497
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O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)nc1C1CC1)c1ncccc1-n1nccn1
Basic Information
| ChEMBL ID | CHEMBL3891497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIORDWZBRQCNIN-KBPBESRZSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
3.11
ALogP
8
HBA
2
HBD
110.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.92 | 7.92 | 12.0 | 3 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 5.05 | 5.05 | 8827.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 12.0 | nM | 7.92 | Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 12.0 | nM | 7.92 | FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 12.0 | nM | 7.92 | FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... | - |
| Orexin receptor type 2 | IC50 | = | 8827.0 | nM | 5.05 | Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... | - |
| Orexin receptor type 2 | IC50 | = | 8827.0 | nM | 5.05 | FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... | - |
| Orexin receptor type 2 | IC50 | = | 8827.0 | nM | 5.05 | FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... | - |
Data from ChEMBL 36 via Core Engine