Compound Detail
CHEMBL4465494
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 | CHEMBL4465494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AULDNIRJFAYHPL-JTSKRJEESA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.3
MW (Da)
4.94
ALogP
3
HBA
0
HBD
36.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 4.13 | 4.13 | 73250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2292.44 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 650.0 | nM | 6.19 | Inhibition of wild type human dopamine transporter expressed in HEK293 cells ass... | 31841637 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 73250.0 | nM | 4.13 | Inhibition of wild type human NET expressed in HEK293 cells assessed as inhibiti... | 31841637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31841637 | 10.1021/acs.jmedchem.9b01938 | ADMET | 10 |
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Sodium-dependent dopamine transporter | 6 |
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Unchecked | 6 |
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Cortical neurone | 3 |
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Rattus norvegicus | 2 |
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Sodium-dependent noradrenaline transporter | 1 |
| 31841637 | 10.1021/acs.jmedchem.9b01938 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine