Compound Detail
CHEMBL4756233
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 | CHEMBL4756233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOWBAFDEMIDBCY-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
4.57
ALogP
3
HBA
2
HBD
57.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.53
Ki 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 10.53 | 9.4767 | 0.0 | 3 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.6 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 0.02951 | nM | 10.53 | Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... | 32883072 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 0.0871 | nM | 10.06 | Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... | 32883072 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.1 | nM | 10.0 | Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... | - |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 14.45 | nM | 7.84 | Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... | 32883072 |
| Adrenergic receptor alpha-1 | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat cortex membr... | 32883072 |
| Alpha-1A adrenergic receptor | Ki | = | 110.0 | nM | 6.96 | Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32883072 | 10.1021/acs.jmedchem.0c00814 | 5-hydroxytryptamine receptor 1A | 16 |
| 32883072 | 10.1021/acs.jmedchem.0c00814 | ADMET | 6 |
| 32883072 | 10.1021/acs.jmedchem.0c00814 | Rattus norvegicus | 2 |
| 32883072 | 10.1021/acs.jmedchem.0c00814 | Adrenergic receptor alpha-1 | 1 |
| 32883072 | 10.1021/acs.jmedchem.0c00814 | D(2) dopamine receptor | 1 |
| 32883072 | 10.1021/acs.jmedchem.0c00814 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine