Compound Detail
CHEMBL53739
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 | CHEMBL53739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXEWHMQYWRWFDO-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
2.56
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.16
EC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Canis familiaris CHEMBL373 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 48.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 188.37 | nM | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Canis familiaris | IC50 | = | 6.9 | nM | 8.16 | The plasma concentration producing half maximal fall in carotid flow in dogs | - |
| Oryctolagus cuniculus | EC50 | = | 39.0 | nM | 7.41 | Compound was tested for agonist potency from plots of percentage 5-HT (1 uM) res... | - |
| Rattus norvegicus | IC50 | = | 69.0 | nM | 7.16 | Inhibition of extravation produced in the dura meter by electrical stimulatio of... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00324-1 | Rattus norvegicus | 6 |
| - | 10.1016/0960-894X(96)00324-1 | 5-hydroxytryptamine receptor 1D | 2 |
| - | 10.1016/0960-894X(96)00324-1 | 5-hydroxytryptamine receptor 1A | 1 |
| - | 10.1016/0960-894X(96)00324-1 | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.1016/0960-894X(96)00324-1 | 5-hydroxytryptamine receptor 2C | 1 |
| - | 10.1016/0960-894X(96)00324-1 | Serotonin 3 (5-HT3) receptor | 1 |
| - | 10.1016/0960-894X(96)00324-1 | Oryctolagus cuniculus | 1 |
| - | 10.1016/0960-894X(96)00324-1 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine