Compound Detail
CHEMBL3799131
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Basic Information
| ChEMBL ID | CHEMBL3799131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGQPKKXTYWMHQP-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
569.8
MW (Da)
7.57
ALogP
4
HBA
0
HBD
18.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.8
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.8 | 5.1633 | 1600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human SERT W103A mutant expressed in HEK293 MSR cells assessed as ... | 27160055 |
| Sodium-dependent serotonin transporter | Ki | = | 1600.0 | nM | 5.8 | Inhibition of human SERT I179C mutant expressed in HEK293 MSR cells assessed as ... | 27160055 |
| Sodium-dependent serotonin transporter | Ki | = | 13000.0 | nM | 4.89 | Inhibition of wild-type human SERT expressed in HEK293 MSR cells assessed as [3H... | 27160055 |
| Sodium-dependent serotonin transporter | Ki | = | 16000.0 | nM | 4.8 | Inhibition of human SERT I172M mutant expressed in HEK293 MSR cells assessed as ... | 27160055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27160055 | 10.1016/j.bmc.2016.04.039 | Sodium-dependent serotonin transporter | 4 |
Data from ChEMBL 36 via Core Engine