Compound Detail
CHEMBL1171644
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 | CHEMBL1171644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSEVIYJKDQCRJK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
408.6
MW (Da)
2.98
ALogP
6
HBA
0
HBD
38.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.8 | 6.8 | 159.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 84.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 63.63 | nM | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 16.0 | nM | 7.8 | Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat CRL:CD(SD)BR-COBS hippoc... | 20481570 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 45.0 | nM | 7.35 | Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cort... | 20481570 |
| D(2) dopamine receptor | Ki | = | 159.0 | nM | 6.8 | Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat... | 20481570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20481570 | 10.1021/jm100294b | Mus musculus | 6 |
| 20481570 | 10.1021/jm100294b | No relevant target | 2 |
| 20481570 | 10.1021/jm100294b | D(1A) dopamine receptor | 1 |
| 20481570 | 10.1021/jm100294b | D(2) dopamine receptor | 1 |
| 20481570 | 10.1021/jm100294b | 5-hydroxytryptamine receptor 1A | 1 |
| 20481570 | 10.1021/jm100294b | 5-hydroxytryptamine receptor 2A | 1 |
| 20481570 | 10.1021/jm100294b | Unchecked | 1 |
| 20481570 | 10.1021/jm100294b | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine