Compound Detail
CHEMBL5984572
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CSc1cccc2nc([C@@H]3CCCN3C(=O)c3cnc(C)nc3-c3ccc(Br)c(Cl)c3)[nH]c12
Basic Information
| ChEMBL ID | CHEMBL5984572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZVRPQFYZBQRPK-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
542.9
MW (Da)
6.44
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-... | - |
| Orexin receptor type 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-... | - |
Data from ChEMBL 36 via Core Engine