Compound Detail
CHEMBL4095979
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Basic Information
| ChEMBL ID | CHEMBL4095979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZFUWLHTOXSEDK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.0
MW (Da)
4.81
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 4.4 | nM | 8.36 | Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 ... | 28763213 |
| Sodium-dependent serotonin transporter | Ki | = | 5.7 | nM | 8.24 | Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... | 28763213 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 ce... | 28763213 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 80.0 | nM | 7.1 | Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell memb... | 28763213 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 300.0 | nM | 6.52 | Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell memb... | 28763213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28763213 | 10.1021/acs.jmedchem.7b00839 | 5-hydroxytryptamine receptor 1A | 3 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | 5-hydroxytryptamine receptor 7 | 3 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | 5-hydroxytryptamine receptor 6 | 3 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | D(2) dopamine receptor | 3 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | Sodium-dependent serotonin transporter | 2 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | Muscarinic acetylcholine receptor M1 | 1 |
| 28763213 | 10.1021/acs.jmedchem.7b00839 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine