Compound Detail
CHEMBL383921
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Basic Information
| ChEMBL ID | CHEMBL383921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBQGYUDMJHNJBX-RTBURBONSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
3.19
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.89
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.54
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.54 | 7.975 | 2.9 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.0 | 7.0 | 99.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.28 | 5.28 | 5260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ ... | 33591743 |
| Sodium-dependent noradrenaline transporter | Ki | = | 2.9 | nM | 8.54 | Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... | - |
| Sodium-dependent noradrenaline transporter | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membrane... | 33591743 |
| Sodium-dependent serotonin transporter | Ki | = | 99.5 | nM | 7.0 | Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... | - |
| Sodium-dependent dopamine transporter | Ki | = | 5260.0 | nM | 5.28 | Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 33591743 | 10.1021/acs.jmedchem.0c01867 | Sodium-dependent noradrenaline transporter | 2 |
| 33591743 | 10.1021/acs.jmedchem.0c01867 | Voltage-dependent calcium channel subunit alpha-2/delta-1 | 1 |
| 33591743 | 10.1021/acs.jmedchem.0c01867 | Voltage-dependent calcium channel subunit alpha-2/delta-2 | 1 |
Data from ChEMBL 36 via Core Engine