Compound Detail
CHEMBL5872179
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5872179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTHWWEGFBMOAFL-GOSISDBHSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
277.4
MW (Da)
3.83
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.46
IC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.46 | 7.46 | 34.6 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.28 | 7.28 | 52.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.94 | 6.94 | 116.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 34.6 | nM | 7.46 | Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... | - |
| Sodium-dependent dopamine transporter | Ki | = | 52.7 | nM | 7.28 | Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... | - |
| Sodium-dependent serotonin transporter | Ki | = | 116.0 | nM | 6.94 | Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... | - |
| Cytochrome P450 2D6 | IC50 | = | 580.0 | nM | 6.24 | Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... | - |
| Cytochrome P450 3A4 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... | - |
Data from ChEMBL 36 via Core Engine