Compound Detail
CHEMBL1079057
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Basic Information
| ChEMBL ID | CHEMBL1079057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXLRFCSLKMDOTM-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
257.4
MW (Da)
3.87
ALogP
2
HBA
1
HBD
26.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.0
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.17 | 6.17 | 679.0 | 1 |
| SH-SY5Y CHEMBL614910 | EC50 | 6.0 | 5.355 | 1000.0 | 2 |
| HEK293 CHEMBL614818 | EC50 | 5.53 | 5.53 | 2951.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | EC50 | 5.43 | 5.37 | 3715.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 679.0 | nM | 6.17 | Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi... | 19717215 |
| SH-SY5Y | EC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay | 19717215 |
| HEK293 | EC50 | = | 2951.21 | nM | 5.53 | Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay | 19717215 |
| Sodium-dependent serotonin transporter | EC50 | = | 3715.35 | nM | 5.43 | Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a... | 19717215 |
| Sodium-dependent serotonin transporter | EC50 | = | 4897.79 | nM | 5.31 | Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cel... | 19717215 |
| SH-SY5Y | EC50 | = | 19498.45 | nM | 4.71 | Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay | 19717215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19717215 | 10.1016/j.ejmech.2009.07.027 | Sodium-dependent serotonin transporter | 4 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | SH-SY5Y | 2 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine