Compound Detail
CHEMBL2396839
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CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2396839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJBYRMRJSSUJAN-FCHUYYIVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.0
MW (Da)
5.91
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition ... | 23719231 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 91.0 | nM | 7.04 | Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition ... | 23719231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23719231 | 10.1016/j.bmcl.2013.04.071 | Orexin receptor type 2 | 1 |
| 23719231 | 10.1016/j.bmcl.2013.04.071 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine