Compound Detail
CHEMBL3933736
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COc1cc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2F)c(-n2nccn2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3933736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRGASLNNEVZZRN-QGZVFWFLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.9
MW (Da)
2.73
ALogP
9
HBA
0
HBD
100.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.72 | 6.72 | 191.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 10.0 | nM | 8.0 | OX Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orex... | - |
| Orexin receptor type 2 | IC50 | = | 191.0 | nM | 6.72 | OX Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orex... | - |
| Cytochrome P450 3A4 | IC50 | = | 13000.0 | nM | 4.89 | CYP3A4 Inhibition Assay: The CYP3A4 inhibition assay was performed using human l... | - |
Data from ChEMBL 36 via Core Engine