Compound Detail
CHEMBL114453
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL114453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDHDMUDOZMDKBK-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
387.5
MW (Da)
4.65
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.08
EC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.08 | 8.08 | 8.3 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 65.0 | % | Eutheria |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 8.3 | nM | 8.08 | Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine ... | 10576696 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 8.3 | nM | 8.08 | Inhibition constant against 5-hydroxytryptamine 1A receptor | 16220969 |
| Sodium-dependent serotonin transporter | Ki | = | 10.0 | nM | 8.0 | Displacement of specific [3H]- citalopram binding to 5-HT uptake site in rat who... | 10576696 |
| Sodium-dependent serotonin transporter | Ki | = | 10.0 | nM | 8.0 | Inhibition constant against serotonin transporter | 16220969 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 37.0 | nM | 7.43 | Stimulation of [35S]- GIPyS binding to cloned human 5-hydroxytryptamine 1A recep... | 10576696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10576696 | 10.1016/s0960-894x(99)00570-3 | 5-hydroxytryptamine receptor 1A | 3 |
| 10576696 | 10.1016/s0960-894x(99)00570-3 | Sodium-dependent serotonin transporter | 1 |
| 16220969 | 10.1021/jm058225d | 5-hydroxytryptamine receptor 1A | 1 |
| 16220969 | 10.1021/jm058225d | Sodium-dependent serotonin transporter | 1 |
| 16220969 | 10.1021/jm058225d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine