Compound Detail
CHEMBL108229
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 | CHEMBL108229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJFABTUBWNFTBH-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
345.5
MW (Da)
2.51
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
IC50 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.1 | 9.1 | 0.8 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.9 | 7.77 | 12.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.8 | nM | 9.1 | Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-... | 9022796 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.7943 | nM | 9.1 | pKi value against rat 5-hydroxytryptamine 1A receptor. | 9022796 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 4.3 | nM | 8.37 | Displacement of [3H]-8-OH-DPAT from rat hippocampal membrane 5HT1A receptor | 35939391 |
| D(2) dopamine receptor | Ki | = | 12.59 | nM | 7.9 | pKi value against rat Dopamine receptor D2. | 9022796 |
| D(2) dopamine receptor | Ki | = | 23.0 | nM | 7.64 | In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in... | 9022796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022796 | 10.1021/jm960496o | 5-hydroxytryptamine receptor 1A | 2 |
| 9022796 | 10.1021/jm960496o | D(2) dopamine receptor | 2 |
| 9022796 | 10.1021/jm960496o | No relevant target | 1 |
| 35939391 | 10.1021/acs.jmedchem.2c00633 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine