Compound Detail
CHEMBL1078920
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Basic Information
| ChEMBL ID | CHEMBL1078920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJFQUPKLSAEIPC-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
211.3
MW (Da)
2.71
ALogP
3
HBA
2
HBD
32.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.07
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.22 | 6.22 | 598.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.07 | 5.07 | 8511.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | EC50 | 4.98 | 4.545 | 10471.3 | 2 |
| SH-SY5Y CHEMBL614910 | EC50 | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 598.0 | nM | 6.22 | Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi... | 19717215 |
| HEK293 | EC50 | = | 8511.38 | nM | 5.07 | Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay | 19717215 |
| Sodium-dependent serotonin transporter | EC50 | = | 10471.29 | nM | 4.98 | Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a... | 19717215 |
| SH-SY5Y | EC50 | = | 31622.78 | nM | 4.5 | Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay | 19717215 |
| Sodium-dependent serotonin transporter | EC50 | = | 77624.71 | nM | 4.11 | Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cel... | 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