Compound Detail
CHEMBL4208779
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CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4208779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMJPJSDEOFDSNC-UYAOXDASSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.38
ALogP
6
HBA
1
HBD
84.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Ki 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Synaptic vesicular amine transporter CHEMBL4295886 | IC50 | 7.89 | 7.89 | 12.8 | 1 |
| Synaptic vesicular amine transporter CHEMBL1893 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Synaptic vesicular amine transporter CHEMBL1893 | Ki | 6.46 | 6.23 | 350.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Synaptic vesicular amine transporter | IC50 | = | 12.8 | nM | 7.89 | Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction i... | 30240563 |
| Synaptic vesicular amine transporter | IC50 | = | 125.0 | nM | 6.9 | Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reducti... | 30240563 |
| Synaptic vesicular amine transporter | Ki | = | 350.0 | nM | 6.46 | Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl... | 30240563 |
| Synaptic vesicular amine transporter | Ki | = | 990.0 | nM | 6.0 | Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membrane... | 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 |
| 30240563 | 10.1021/acs.jmedchem.8b00542 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine