Compound Detail
CHEMBL169471
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Basic Information
| ChEMBL ID | CHEMBL169471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFUNLJPTPCQLIR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
314.2
MW (Da)
3.39
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Sodium-dependent dopamine transporter CHEMBL5032 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.91 | 8.88 | 1.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 0.66 | nM | 9.18 | Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl es... | 8464040 |
| Sodium-dependent dopamine transporter | IC50 | = | 0.7 | nM | 9.15 | Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... | 10206550 |
| Sodium-dependent serotonin transporter | IC50 | = | 1.24 | nM | 8.91 | Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... | 10206550 |
| Sodium-dependent serotonin transporter | IC50 | = | 1.4 | nM | 8.85 | Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus... | 8464040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10206550 | 10.1016/s0960-894x(99)00098-0 | Sodium-dependent dopamine transporter | 1 |
| 10206550 | 10.1016/s0960-894x(99)00098-0 | Sodium-dependent serotonin transporter | 1 |
| 8464040 | 10.1021/jm00059a010 | Sodium-dependent dopamine transporter | 1 |
| 8464040 | 10.1021/jm00059a010 | Sodium-dependent serotonin transporter | 1 |
| 8464040 | 10.1021/jm00059a010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine