Compound Detail
CHEMBL4294090
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Basic Information
| ChEMBL ID | CHEMBL4294090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHWGAEVYRCQNEM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
5.58
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 4.59 | 4.59 | 25900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 10700.0 | nM | 4.97 | Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after... | 30293797 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 25900.0 | nM | 4.59 | Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells a... | 30293797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30293797 | 10.1016/j.bmc.2018.09.033 | Sodium-dependent serotonin transporter | 2 |
| 30293797 | 10.1016/j.bmc.2018.09.033 | Sodium-dependent noradrenaline transporter | 2 |
Data from ChEMBL 36 via Core Engine