Compound Detail
CHEMBL295596
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Basic Information
| ChEMBL ID | CHEMBL295596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTOXNGQJKCDLHX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
4.04
ALogP
2
HBA
2
HBD
51.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 217.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 218.78 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 26.0 | nM | 7.58 | Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... | 11334570 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 2500.0 | nM | 5.6 | Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... | 11334570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11334570 | 10.1021/jm0004998 | Rattus norvegicus | 2 |
| 11334570 | 10.1021/jm0004998 | 5-hydroxytryptamine receptor 2A | 1 |
| 11334570 | 10.1021/jm0004998 | D(2) dopamine receptor | 1 |
| 11334570 | 10.1021/jm0004998 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine