Compound Detail
CHEMBL123282
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Basic Information
| ChEMBL ID | CHEMBL123282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFOLDWHTVLAWTI-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.10
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.2
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL339 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Sodium- and chloride-dependent betaine transporter CHEMBL3715 | IC50 | 4.04 | 4.04 | 91000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.63 | nM | 9.2 | Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue | 8246241 |
| D(2) dopamine receptor | IC50 | = | 6.3 | nM | 8.2 | Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was det... | 1672158 |
| Sodium- and chloride-dependent betaine transporter | IC50 | = | 91201.08 | nM | 4.04 | Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]... | 28991462 |
| Sodium- and chloride-dependent betaine transporter | IC50 | = | 91000.0 | nM | 4.04 | Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]... | 28991462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28991462 | 10.1021/acs.jmedchem.7b00924 | Sodium- and chloride-dependent betaine transporter | 2 |
| 8246241 | 10.1021/jm00075a028 | D(2) dopamine receptor | 1 |
| 1672158 | 10.1021/jm00107a012 | 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 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