Compound Detail
CHEMBL1077857
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Basic Information
| ChEMBL ID | CHEMBL1077857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSDWYDJPBFHVDU-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
197.3
MW (Da)
2.32
ALogP
3
HBA
2
HBD
32.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.42
IC50 1 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.36 | 6.36 | 436.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.42 | 4.42 | 38018.9 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | EC50 | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 436.0 | nM | 6.36 | Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi... | 19717215 |
| HEK293 | EC50 | = | 38018.94 | nM | 4.42 | Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay | 19717215 |
| Sodium-dependent serotonin transporter | EC50 | = | 39810.72 | nM | 4.4 | Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a... | 19717215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19717215 | 10.1016/j.ejmech.2009.07.027 | Sodium-dependent serotonin transporter | 3 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | HEK293 | 1 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine