Compound Detail
CHEMBL590472
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Basic Information
| ChEMBL ID | CHEMBL590472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDZYJTXHWNKKBY-VIKVFOODSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
312.2
MW (Da)
3.65
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... | 20170186 |
| Sodium-dependent noradrenaline transporter | Ki | = | 2.512 | nM | 8.6 | Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... | 20170186 |
| Sodium-dependent dopamine transporter | Ki | = | 6.31 | nM | 8.2 | Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... | 20170186 |
| Cytochrome P450 3A4 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human CYP3A4 by fluorescence assay | 20170186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20170186 | 10.1021/jm901818u | Cytochrome P450 3A4 | 1 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 2D6 | 1 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 2C19 | 1 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 2C9 | 1 |
| 20170186 | 10.1021/jm901818u | Cytochrome P450 1A2 | 1 |
| 20170186 | 10.1021/jm901818u | Sodium-dependent dopamine transporter | 1 |
| 20170186 | 10.1021/jm901818u | Sodium-dependent noradrenaline transporter | 1 |
| 20170186 | 10.1021/jm901818u | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine