Compound Detail
CHEMBL5740980
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Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3cc(F)ccc3o2)c1
Basic Information
| ChEMBL ID | CHEMBL5740980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYJCAEKTDPOHKG-IIBYNOLFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
4.21
ALogP
7
HBA
1
HBD
89.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 3.0 | nM | 8.52 | Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CH... | - |
| Orexin receptor type 2 | IC50 | = | 100.0 | nM | 7.0 | Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CH... | - |
Data from ChEMBL 36 via Core Engine