Compound Detail
CHEMBL1078038
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Basic Information
| ChEMBL ID | CHEMBL1078038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWHIYWVWPXXBTC-UHFFFAOYSA-N |
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
195.3
MW (Da)
2.56
ALogP
2
HBA
1
HBD
12.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 10 meas. best 4.77
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.38 | 6.38 | 417.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | EC50 | 4.77 | 4.77 | 16982.4 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.71 | 4.625 | 19498.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 417.0 | nM | 6.38 | Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi... | 19717215 |
| Sodium-dependent serotonin transporter | EC50 | = | 16982.44 | nM | 4.77 | Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a... | 19717215 |
| HEK293 | EC50 | = | 19498.45 | nM | 4.71 | Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay | 19717215 |
| HEK293 | EC50 | = | 19498.45 | nM | 4.71 | Cytotoxicity against human HEK293 cells assessed as cell viability after 48 hrs ... | 20466553 |
| HEK293 | EC50 | = | 27542.29 | nM | 4.56 | Cytotoxicity against human HEK293 cells over expressing human SERT assessed as c... | 20466553 |
| HEK293 | EC50 | = | 30199.52 | nM | 4.52 | Cytotoxicity against human HEK293 cells over expressing human NET 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 |
| 20466553 | 10.1016/j.bmc.2010.04.022 | PC-12 | 1 |
| 20466553 | 10.1016/j.bmc.2010.04.022 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine