Compound Detail
CHEMBL21112
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Basic Information
| ChEMBL ID | CHEMBL21112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQXXRDHSJOKBAP-DBBXXEFVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
263.3
MW (Da)
2.22
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.36 | 7.9 | 4.4 | 2 |
| Norepinephrine transporter CHEMBL304 | IC50 | 7.73 | 7.73 | 18.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.16 | 7.16 | 68.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 4.39 | nM | 8.36 | Inhibition of [3H]WIN-35428 binding to dopamine (DA) transporter | 8164265 |
| Norepinephrine transporter | IC50 | = | 18.8 | nM | 7.73 | Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter | 8164265 |
| Sodium-dependent dopamine transporter | IC50 | = | 36.4 | nM | 7.44 | Compound was evaluated for inhibition of specifically bound [3H]- cocaine (2.7 n... | 2033595 |
| Sodium-dependent serotonin transporter | IC50 | = | 68.6 | nM | 7.16 | Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter | 8164265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164265 | 10.1021/jm00034a021 | Sodium-dependent dopamine transporter | 1 |
| 8164265 | 10.1021/jm00034a021 | Sodium-dependent serotonin transporter | 1 |
| 8164265 | 10.1021/jm00034a021 | Norepinephrine transporter | 1 |
| 8164265 | 10.1021/jm00034a021 | Monoamine transporters; serotonin & dopamine | 1 |
| 8164265 | 10.1021/jm00034a021 | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 2033595 | 10.1021/jm00109a029 | Sodium-dependent dopamine transporter | 1 |
| 2033595 | 10.1021/jm00109a029 | Cynomolgus monkey | 1 |
Data from ChEMBL 36 via Core Engine