Compound Detail
CHEMBL1078352
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Basic Information
| ChEMBL ID | CHEMBL1078352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTEDVKORISMLCH-UHFFFAOYSA-N |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
195.3
MW (Da)
2.69
ALogP
2
HBA
1
HBD
26.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 4.83
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.21 | 6.21 | 611.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.83 | 4.584 | 14791.1 | 5 |
| Sodium-dependent serotonin transporter CHEMBL228 | EC50 | 4.75 | 4.75 | 17579.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 611.0 | nM | 6.21 | Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi... | 19717215 |
| HEK293 | EC50 | = | 14791.08 | nM | 4.83 | Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay | 19717215 |
| HEK293 | EC50 | = | 14791.08 | nM | 4.83 | Cytotoxicity against human HEK293 cells assessed as cell viability after 48 hrs ... | 20466553 |
| Sodium-dependent serotonin transporter | EC50 | = | 17579.24 | nM | 4.75 | Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a... | 19717215 |
| HEK293 | EC50 | = | 17782.79 | nM | 4.75 | Cytotoxicity against human HEK293 cells over expressing human SERT assessed as c... | 20466553 |
| HEK293 | EC50 | = | 42657.95 | nM | 4.37 | Cytotoxicity against human HEK293 cells over expressing human NET assessed as ce... | 20466553 |
| HEK293 | EC50 | = | 72443.6 | nM | 4.14 | Cytotoxicity against human HEK293 cells over expressing human DAT assessed as ce... | 20466553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20466553 | 10.1016/j.bmc.2010.04.022 | HEK293 | 4 |
| 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