Compound Detail
CHEMBL3622330
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Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(C)n3)CC[C@H]2C)c1
Basic Information
| ChEMBL ID | CHEMBL3622330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJWCKDWXWLTKKL-OAHLLOKOSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.43
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.5 | nM | 9.3 | Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c... | 25613676 |
| Orexin receptor type 2 | Ki | = | 1.6 | nM | 8.8 | Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b... | 25613676 |
| Orexin receptor type 2 | IC50 | = | 52.0 | nM | 7.28 | Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed a... | 25613676 |
| Unchecked | IC50 | = | 85.0 | nM | 7.07 | Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH... | 25613676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Orexin receptor type 2 | 2 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Unchecked | 2 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine