Compound Detail
CHEMBL4104596
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Basic Information
| ChEMBL ID | CHEMBL4104596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYVMHPVGPXKEGW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.0
MW (Da)
4.51
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 24.0 | nM | 7.62 | Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell memb... | 28763213 |
| Sodium-dependent serotonin transporter | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... | 28763213 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 70.0 | nM | 7.16 | Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 ce... | 28763213 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 130.0 | nM | 6.89 | Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell memb... | 28763213 |
| D(2) dopamine receptor | Ki | = | 350.0 | nM | 6.46 | Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 ... | 28763213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28763213 | 10.1021/acs.jmedchem.7b00839 | 5-hydroxytryptamine receptor 1A | 1 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | 5-hydroxytryptamine receptor 7 | 1 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | 5-hydroxytryptamine receptor 6 | 1 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | Sodium-dependent serotonin transporter | 1 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine