Compound Detail
CHEMBL5929540
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CNC[C@H](c1ccc2ccccc2c1)[C@H](OCC(=O)N1CC[C@@H](O)C1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5929540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDXIHKSUCKYXFP-DGWZTRNLSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.49
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Ki 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 7.54 | 7.54 | 28.5 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 2.7 | nM | 8.57 | Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... | - |
| Sodium-dependent serotonin transporter | Ki | = | 7.5 | nM | 8.12 | Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... | - |
| Sodium-dependent dopamine transporter | Ki | = | 28.5 | nM | 7.54 | Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... | - |
| Cytochrome P450 2D6 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... | - |
| Cytochrome P450 3A4 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 33000.0 | nM | 4.48 | Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si... | - |
Data from ChEMBL 36 via Core Engine