Compound Detail
CHEMBL3954899
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Basic Information
| ChEMBL ID | CHEMBL3954899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCWBNNAUBOUGBI-GJZGRUSLSA-N |
1
Targets
5
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
3.15
ALogP
7
HBA
2
HBD
97.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.72 | 7.71 | 19.0 | 4 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.68 | 7.68 | 20.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 140.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 62.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.8883 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 19.0 | nM | 7.72 | Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 19.0 | nM | 7.72 | FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 19.0 | nM | 7.72 | FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at human Ox1R overexpressed in rat Chem-1 cells assessed as ... | 38295907 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 20.89 | nM | 7.68 | Displacement of 3H-SB-674042 from human Ox1R expressed in CHO cell membranes by ... | 38295907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38295907 | 10.1016/j.bmcl.2024.129629 | Orexin/Hypocretin receptor type 1 | 5 |
| 38295907 | 10.1016/j.bmcl.2024.129629 | ADMET | 5 |
| 38295907 | 10.1016/j.bmcl.2024.129629 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine