Compound Detail
CHEMBL5941776
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COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL5941776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFYYHVKYLPJNOE-ZSEKCTLFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
450.9
MW (Da)
4.34
ALogP
6
HBA
1
HBD
88.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-... | - |
| Orexin receptor type 2 | IC50 | = | 23.0 | nM | 7.64 | Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-... | - |
Data from ChEMBL 36 via Core Engine