Compound Detail
CHEMBL2171416
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Basic Information
| ChEMBL ID | CHEMBL2171416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWNKMCJAUXMBAD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2219862 |
| Active Moiety | CHEMBL2219862 |
4
Targets
4
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
255.4
MW (Da)
3.53
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 214.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 49.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 210.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 23.9 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 776.16 | nM | Rattus norvegicus |
| Cmax | 28.59 | nM | Rattus norvegicus |
| F | 5.7 | % | Rattus norvegicus |
| MRT | 0.9 | hr | Rattus norvegicus |
| MRT | 2.2 | hr | Rattus norvegicus |
| T1/2 | 0.7 | hr | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 6.8 | nM | 8.17 | Inhibition of human SERT expressed in HEK293 cells assessed as inhibition of ser... | 22938049 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human NET expressed in HEK293 cells assessed as inhibition of nora... | 22938049 |
| Sodium-dependent dopamine transporter | IC50 | = | 72.0 | nM | 7.14 | Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of dopa... | 22938049 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 980.0 | nM | 6.01 | Inhibition of human ERG expressed in CHOK1 cells by patch clamp technique | 22938049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22938049 | 10.1021/jm3008294 | Rattus norvegicus | 16 |
| 22938049 | 10.1021/jm3008294 | Sodium-dependent dopamine transporter | 2 |
| 22938049 | 10.1021/jm3008294 | Sodium-dependent noradrenaline transporter | 2 |
| 22938049 | 10.1021/jm3008294 | Sodium-dependent serotonin transporter | 2 |
| 22938049 | 10.1021/jm3008294 | Liver microsomes | 1 |
| 22938049 | 10.1021/jm3008294 | Nucleic Acid | 1 |
| 22938049 | 10.1021/jm3008294 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine