Compound Detail
CHEMBL4097442
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Basic Information
| ChEMBL ID | CHEMBL4097442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOVDRHIYPMJOOJ-QHCPKHFHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.98
ALogP
3
HBA
0
HBD
36.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.54
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 160.0 | nM | 6.8 | Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in... | 28041833 |
| Sodium-dependent serotonin transporter | EC50 | = | 2900.0 | nM | 5.54 | Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulato... | 28041833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28041833 | 10.1016/j.bmcl.2016.12.037 | Sodium-dependent serotonin transporter | 2 |
| 28041833 | 10.1016/j.bmcl.2016.12.037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine