Compound Detail
CHEMBL597190
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Basic Information
| ChEMBL ID | CHEMBL597190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTIJRYTVJGTTAJ-BREBYQMCSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
340.2
MW (Da)
3.66
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.6 | 7.6 | 25.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 41.0 | % | Rattus norvegicus |
| Fu | 0.006 | - | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| Vd | 3.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.631 | nM | 9.2 | Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam v... | 20170186 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1.585 | nM | 8.8 | Displacement of [3H]nisoxetine from human recombinant NET expressed in BacMam vi... | 20170186 |
| Sodium-dependent dopamine transporter | Ki | = | 25.12 | nM | 7.6 | Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam vir... | 20170186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20170186 | 10.1021/jm901818u | Rattus norvegicus | 4 |
| 20170186 | 10.1021/jm901818u | ADMET | 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 |
| 20170186 | 10.1021/jm901818u | Brain | 1 |
Data from ChEMBL 36 via Core Engine