Compound Detail
CHEMBL1083658
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Basic Information
| ChEMBL ID | CHEMBL1083658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZACJKMOEFBPFHF-QGZVFWFLSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.46
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.49
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.39 | 8.39 | 4.1 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 3.2 | nM | 8.49 | Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]i... | 20565075 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 4.1 | nM | 8.39 | Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-y... | 20565075 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 4.1 | nM | 8.39 | Displacement of [3H]N-cyclobutyl-5-methyl-N-(2-(1-methyl-1H-benzo[d]imidazol-2-y... | 20565075 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition ... | 20565075 |
| Orexin receptor type 2 | IC50 | = | 57.0 | nM | 7.24 | Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition ... | 20565075 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20565075 | 10.1021/jm100541c | Orexin/Hypocretin receptor type 1 | 3 |
| 20565075 | 10.1021/jm100541c | Orexin receptor type 2 | 2 |
| 20565075 | 10.1021/jm100541c | Canis familiaris | 2 |
| 20565075 | 10.1021/jm100541c | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine