Compound Detail
CHEMBL3622331
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COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3622331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAHNFBUGNJUTAL-OAHLLOKOSA-N |
2
Targets
4
Activities
2
Assay Types
16
PK Parameters
8
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
3.13
ALogP
8
HBA
0
HBD
89.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 285.29 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4707.25 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2615.14 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 200.0 | nM | Rattus norvegicus |
| Cmax | 2300.0 | nM | Canis lupus familiaris |
| Cmax | 2500.0 | nM | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| F | 23.0 | % | Canis lupus familiaris |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 2.4 | hr | Canis lupus familiaris |
| Tmax | 3.0 | hr | Rattus norvegicus |
| Tmax | 0.6 | hr | Canis lupus familiaris |
| Tmax | 0.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.4 | nM | 9.4 | Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c... | 25613676 |
| Orexin receptor type 2 | Ki | = | 1.5 | nM | 8.82 | Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b... | 25613676 |
| Unchecked | IC50 | = | 27.0 | nM | 7.57 | Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH... | 25613676 |
| Orexin receptor type 2 | IC50 | = | 43.0 | nM | 7.37 | Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed a... | 25613676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Rattus norvegicus | 15 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Canis familiaris | 7 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Plasma | 3 |
| 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 | Liver microsome | 2 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | ADMET | 2 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine