Compound Detail
CHEMBL123488
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
O=C(O)CC(O)C(=O)O.O=C1c2ccccc2CCC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL123488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDNQPZIPBLGWKW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1180355 |
| Active Moiety | CHEMBL1180355 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
5.12
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.73
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.66 | 5.66 | 2192.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2095200 | Ki | 5.2 | 5.2 | 6336.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 24.0 | nM | 7.62 | Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 10... | 7905926 |
| D(2) dopamine receptor | Ki | = | 2192.0 | nM | 5.66 | Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig stri... | 7905926 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 6336.0 | nM | 5.2 | Binding affinity for serotonin 5-hydroxytryptamine 2 receptor using [3H]ketanser... | 7905926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7905926 | 10.1021/jm00029a008 | Sigma non-opioid intracellular receptor 1 | 1 |
| 7905926 | 10.1021/jm00029a008 | D(2) dopamine receptor | 1 |
| 7905926 | 10.1021/jm00029a008 | Serotonin 2 (5-HT2) receptor | 1 |
| 7905926 | 10.1021/jm00029a008 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine