Compound Detail
CHEMBL228972
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Basic Information
| ChEMBL ID | CHEMBL228972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQEOFDOXFRRFQL-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
344.5
MW (Da)
4.23
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.96 | 7.96 | 11.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.36 | 7.36 | 44.0 | 2 |
| Sodium- and chloride-dependent betaine transporter CHEMBL3715 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Sodium- and chloride-dependent GABA transporter 2 CHEMBL4535 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor | 17254782 |
| D(4) dopamine receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]nemonapride from human cloned dopamine D4.2 receptor | 17251022 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H]ketanserin from rat cloned 5HT2A receptor | 17254782 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H]ketanserin from rat 5HT2A receptor | 17251022 |
| Sodium- and chloride-dependent betaine transporter | Ki | = | 15000.0 | nM | 4.82 | Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]... | 28991462 |
| Sodium- and chloride-dependent GABA transporter 2 | Ki | = | 23000.0 | nM | 4.64 | Inhibition of human GAT2 expresses in tsA201 cells assessed as reduction in [3H]... | 28991462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17254782 | 10.1016/j.bmcl.2006.12.096 | D(4) dopamine receptor | 2 |
| 17254782 | 10.1016/j.bmcl.2006.12.096 | 5-hydroxytryptamine receptor 2A | 2 |
| 17251022 | 10.1016/j.bmcl.2006.12.106 | D(4) dopamine receptor | 2 |
| 17251022 | 10.1016/j.bmcl.2006.12.106 | 5-hydroxytryptamine receptor 2A | 2 |
| 17254782 | 10.1016/j.bmcl.2006.12.096 | D(2) dopamine receptor | 1 |
| 17251022 | 10.1016/j.bmcl.2006.12.106 | D(2) dopamine receptor | 1 |
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent betaine transporter | 1 |
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent GABA transporter 2 | 1 |
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent GABA transporter 3 | 1 |
Data from ChEMBL 36 via Core Engine