Compound Detail
CHEMBL5417451
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COc1cccc(CC(=O)N(C)[C@@H]2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)Nc5ccncc5)ccc4OC)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL5417451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUXJBONFEXBSTQ-YTUVCLRASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
5.63
ALogP
7
HBA
2
HBD
126.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL2434819 | EC50 | 6.81 | 6.81 | 154.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | EC50 | 6.78 | 6.78 | 168.0 | 1 |
| Orexin receptor type 2 CHEMBL2434818 | EC50 | 6.34 | 6.34 | 457.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | EC50 | 6.13 | 6.13 | 747.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | EC50 | = | 154.0 | nM | 6.81 | Agonist activity at mouse OX1R expressed in HEK293 cells by AP-TGFalpha reporter... | 37043436 |
| Orexin receptor type 2 | EC50 | = | 168.0 | nM | 6.78 | Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in... | 37043436 |
| Orexin receptor type 2 | EC50 | = | 457.0 | nM | 6.34 | Agonist activity at mouse OX2R expressed in HEK293 cells by AP-TGFalpha reporter... | 37043436 |
| Orexin/Hypocretin receptor type 1 | EC50 | = | 747.0 | nM | 6.13 | Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in... | 37043436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Mus musculus | 4 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Orexin/Hypocretin receptor type 1 | 3 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Orexin receptor type 2 | 3 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | ADMET | 3 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine