Compound Detail
CHEMBL4248022
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Basic Information
| ChEMBL ID | CHEMBL4248022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDBLHQJHFKSPDX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.4
MW (Da)
5.60
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.0 | 6.0 | 1010.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.5 | 5.5 | 3150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]... | 30007567 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 3150.0 | nM | 5.5 | Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-... | 30007567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30007567 | 10.1016/j.bmc.2018.06.043 | Sodium-dependent serotonin transporter | 1 |
| 30007567 | 10.1016/j.bmc.2018.06.043 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine