Compound Detail
CHEMBL3949593
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C[C@@H]1CN(C(=O)c2ccc(Cl)cc2-n2nccn2)[C@H](Cc2cc(-c3ncccn3)ccc2F)CO1
Basic Information
| ChEMBL ID | CHEMBL3949593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIELPQGRXTWUBL-OXQOHEQNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
492.9
MW (Da)
3.99
ALogP
7
HBA
0
HBD
86.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 7.07 | 7.07 | 85.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.75 | 4.75 | 18000.0 | 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 | OX Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orex... | - |
| Orexin receptor type 2 | IC50 | = | 85.0 | nM | 7.07 | OX Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orex... | - |
| Cytochrome P450 3A4 | IC50 | = | 18000.0 | nM | 4.75 | CYP3A4 Inhibition Assay: The CYP3A4 inhibition assay was performed using human l... | - |
Data from ChEMBL 36 via Core Engine