Compound Detail
CHEMBL5403398
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COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(N)=O)ccc4OC)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL5403398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPABQWXVKAWCPJ-RVDMUPIBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
4.08
ALogP
6
HBA
2
HBD
128.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | EC50 | 6.24 | 6.24 | 581.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | EC50 | 5.15 | 5.15 | 7010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | EC50 | = | 581.0 | nM | 6.24 | Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in... | 37043436 |
| Orexin receptor type 2 | EC50 | = | 7010.0 | nM | 5.15 | Agonist activity at human OX2R expressed in CHO-K1 cells assessed as increase in... | 37043436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Orexin/Hypocretin receptor type 1 | 2 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Orexin receptor type 2 | 2 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine