Compound Detail
CHEMBL2321995
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Basic Information
| ChEMBL ID | CHEMBL2321995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTSBDQLGAZMMFC-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
256.2
MW (Da)
3.97
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
IC50 2 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.24 | 7.24 | 57.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 5.0 | nM | 8.3 | Inhibition of human recombinant DAT expressed in HEK cells | 24900562 |
| Sodium-dependent noradrenaline transporter | Ki | = | 57.0 | nM | 7.24 | Inhibition of human recombinant NET expressed in HEK cells | 24900562 |
| Sodium-dependent serotonin transporter | Ki | = | 100.0 | nM | 7.0 | Inhibition of human recombinant SERT expressed in HEK cells | 24900562 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay | 24900562 |
| Cytochrome P450 2D6 | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of CYP2D6 (unknown origin) | 24900562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900562 | 10.1021/ml300262e | Cytochrome P450 2D6 | 1 |
| 24900562 | 10.1021/ml300262e | Liver microsomes | 1 |
| 24900562 | 10.1021/ml300262e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent serotonin transporter | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent dopamine transporter | 1 |
| 24900562 | 10.1021/ml300262e | Sodium-dependent noradrenaline transporter | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine