Compound Detail
CHEMBL5991104
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Basic Information
| ChEMBL ID | CHEMBL5991104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCFBEPMKPOVGAX-FGZHOGPDSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
4.39
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.28
IC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.78 | 6.78 | 168.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.8 | 5.8 | 1570.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 5.2 | nM | 8.28 | Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... | - |
| Sodium-dependent noradrenaline transporter | Ki | = | 168.0 | nM | 6.78 | Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... | - |
| Cytochrome P450 2D6 | IC50 | = | 220.0 | nM | 6.66 | Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... | - |
| Sodium-dependent dopamine transporter | Ki | = | 1570.0 | nM | 5.8 | Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... | - |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... | - |
Data from ChEMBL 36 via Core Engine