Compound Detail
CHEMBL5814642
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COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(OC)c(OC)cc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL5814642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAOXZMJRODOOQL-DEOSSOPVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.32
ALogP
8
HBA
1
HBD
107.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.64 | 7.64 | 23.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.57 | 7.57 | 27.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 23.0 | nM | 7.64 | Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-... | - |
| Orexin receptor type 2 | IC50 | = | 23.0 | nM | 7.64 | In Vitro Assay: Human orexin-A as an agonist is prepared as 1 mM stock solution ... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 27.0 | nM | 7.57 | In Vitro Assay: Human orexin-A as an agonist is prepared as 1 mM stock solution ... | - |
Data from ChEMBL 36 via Core Engine