Compound Detail
CHEMBL5203887
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccc(CC(=O)N(C)[C@@H]2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL5203887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XONYJYAZEWRESR-JGCGQSQUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
641.8
MW (Da)
5.95
ALogP
6
HBA
1
HBD
105.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | EC50 | 9.24 | 9.24 | 0.6 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | EC50 | 7.87 | 7.87 | 13.5 | 1 |
| Orexin receptor type 2 CHEMBL2434818 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL2434819 | EC50 | 6.76 | 6.76 | 174.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | EC50 | = | 0.579 | nM | 9.24 | Agonist activity at OX2R (unknown origin) | 35051577 |
| Orexin/Hypocretin receptor type 1 | EC50 | = | 13.5 | nM | 7.87 | Agonist activity at OX1R (unknown origin) | 35051577 |
| Orexin receptor type 2 | EC50 | = | 69.0 | nM | 7.16 | Agonist activity at mouse OX2R expressed in HEK293 cells by AP-TGFalpha reporter... | 37043436 |
| Orexin/Hypocretin receptor type 1 | EC50 | = | 174.0 | nM | 6.76 | Agonist activity at mouse OX1R expressed in HEK293 cells by AP-TGFalpha reporter... | 37043436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37043436 | 10.1021/acs.jmedchem.2c01773 | ADMET | 3 |
| 35051577 | 10.1016/j.bmcl.2022.128555 | Orexin receptor type 2 | 2 |
| 35051577 | 10.1016/j.bmcl.2022.128555 | Orexin/Hypocretin receptor type 1 | 1 |
| 35051577 | 10.1016/j.bmcl.2022.128555 | Unchecked | 1 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Orexin/Hypocretin receptor type 1 | 1 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Orexin receptor type 2 | 1 |
| 37043436 | 10.1021/acs.jmedchem.2c01773 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine