Compound Detail
CHEMBL299638
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Basic Information
| ChEMBL ID | CHEMBL299638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWQHGBJNKVFWIU-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
3.85
ALogP
5
HBA
0
HBD
56.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.95
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.41 | 7.41 | 38.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.95 | 6.95 | 111.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 38.6 | nM | 7.41 | Inhibitory affinity constant against 5-hydroxytryptamine 1A receptor | 7752194 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in cerebral cortex homogenates... | 22309909 |
| Sodium-dependent serotonin transporter | IC50 | = | 112.0 | nM | 6.95 | Displacement of [3H]5-HT from SERT in rat cerebral cortex synaptosome membrane | 18812261 |
| Sodium-dependent serotonin transporter | IC50 | = | 111.6 | nM | 6.95 | Displacement of [3H]-Citalopram from SERT in rat cerebral cortex homogenates aft... | 22309909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7752194 | 10.1021/jm00010a015 | 5-hydroxytryptamine receptor 1A | 1 |
| 18812261 | 10.1016/j.bmc.2008.09.005 | Sodium-dependent serotonin transporter | 1 |
| 22309909 | 10.1016/j.ejmech.2012.01.012 | Sodium-dependent serotonin transporter | 1 |
| 22309909 | 10.1016/j.ejmech.2012.01.012 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine