Compound Detail
CHEMBL4217581
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CCOC(=O)c1ccc([C@H]2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@H]2C(=O)OCC)cc1
Basic Information
| ChEMBL ID | CHEMBL4217581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHCRFTMDFBOFDU-IFMALSPDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.54
ALogP
8
HBA
1
HBD
110.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Synaptic vesicular amine transporter CHEMBL1893 | Ki | 5.78 | 5.78 | 1660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Synaptic vesicular amine transporter | Ki | = | 1660.0 | nM | 5.78 | Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl... | 30240563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30240563 | 10.1021/acs.jmedchem.8b00542 | Synaptic vesicular amine transporter | 5 |
| 30240563 | 10.1021/acs.jmedchem.8b00542 | 5-hydroxytryptamine receptor 2A | 1 |
| 30240563 | 10.1021/acs.jmedchem.8b00542 | Sodium-dependent dopamine transporter | 1 |
| 30240563 | 10.1021/acs.jmedchem.8b00542 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine