Compound Detail
CHEMBL1172519
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Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CC[C@@H]2CN(c2ncc4ccc(F)cc4n2)C3)c1
Basic Information
| ChEMBL ID | CHEMBL1172519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOYBQVJXWRSLLT-FXAWDEMLSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.40
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.98
Ki 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 2.9 | nM | 8.54 | Binding affinity to OX2R | 20610153 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 10.0 | nM | 8.0 | Binding affinity to OX1R | 20610153 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 104.0 | nM | 6.98 | Antagonist activity at OX1R by FLIPR assay | 20610153 |
| Orexin receptor type 2 | IC50 | = | 370.0 | nM | 6.43 | Antagonist activity at OX2R by FLIPR assay | 20610153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20610153 | 10.1016/j.bmcl.2010.05.047 | Orexin/Hypocretin receptor type 1 | 2 |
| 20610153 | 10.1016/j.bmcl.2010.05.047 | Orexin receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine