Compound Detail
CHEMBL4104749
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Basic Information
| ChEMBL ID | CHEMBL4104749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGFMBZYKVQSQFX-VIFPVBQESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
179.3
MW (Da)
1.85
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | EC50 | 7.39 | 7.39 | 41.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.83 | 6.83 | 147.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | EC50 | = | 41.0 | nM | 7.39 | Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins ... | 28244748 |
| Unchecked | EC50 | = | 147.0 | nM | 6.83 | Activity at NET in rat synaptosomes assessed as release of [3H]NE after 30 mins ... | 28244748 |
| Sodium-dependent dopamine transporter | EC50 | = | 1000.0 | nM | 6.0 | Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins b... | 28244748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Sodium-dependent serotonin transporter | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Sodium-dependent dopamine transporter | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Unchecked | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine