Compound Detail
CHEMBL4592653
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CS(=O)(=O)c1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL4592653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWKUASRJTUZHSJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
2.63
ALogP
7
HBA
0
HBD
117.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 15.85 | nM | 7.8 | Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... | 31860301 |
| Orexin receptor type 2 | Ki | = | 50.12 | nM | 7.3 | Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... | 31860301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31860301 | 10.1021/acs.jmedchem.9b01787 | Orexin/Hypocretin receptor type 1 | 1 |
| 31860301 | 10.1021/acs.jmedchem.9b01787 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine