Compound Detail
CHEMBL4093518
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Basic Information
| ChEMBL ID | CHEMBL4093518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBYPDBXDPYAINT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
5.09
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.51
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | EC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 4.0 | nM | 8.4 | Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) express... | 28041833 |
| Sodium-dependent serotonin transporter | EC50 | = | 31000.0 | nM | 4.51 | Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site... | 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