Compound Detail
CHEMBL3740971
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COc1cc(F)c(CN2C(=O)N(c3cc(OC)nc(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL3740971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMHMTFXCDBXJMB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
3.72
ALogP
7
HBA
0
HBD
98.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.6 | 9.6 | 0.3 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 0.2512 | nM | 9.6 | Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells ... | - |
| Orexin/Hypocretin receptor type 1 | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00027K | Orexin/Hypocretin receptor type 1 | 1 |
| - | 10.1039/C5MD00027K | Orexin receptor type 2 | 1 |
| - | 10.1039/C5MD00027K | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine