Compound Detail
CHEMBL2321991
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 | CHEMBL2321991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFEQUCGNNCYRCD-CYBMUJFWSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
274.2
MW (Da)
3.00
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 7.38 | 7.38 | 42.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | 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 noradrenaline transporter | Ki | = | 3.3 | nM | 8.48 | Inhibition of human recombinant NET expressed in HEK cells | 24900562 |
| Sodium-dependent dopamine transporter | Ki | = | 9.3 | nM | 8.03 | Inhibition of human recombinant DAT expressed in HEK cells | 24900562 |
| Sodium-dependent serotonin transporter | Ki | = | 42.0 | nM | 7.38 | Inhibition of human recombinant SERT expressed in HEK cells | 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