Compound Detail
CHEMBL4297605
ROLUPERIDONE 🧪 Phase III
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🧪 Phase III
Basic Information
| ChEMBL ID | CHEMBL4297605 |
| Name | ROLUPERIDONE |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | RNRYULFRLCBRQS-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
4
Known Names
1
Indications
Molecular Properties
366.4
MW (Da)
3.38
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Schizophrenia
Activity Summary
Ki 4 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 8.09 | 8.09 | 8.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 7.53 | nM | 8.12 | Binding affinity to 5-HT1A receptor (unknown origin) by Tango assay | 36202063 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 7.5 | nM | 8.12 | Binding affinity to 5-HT2A receptor (unknown origin) assessed as inhibition cons... | 37607512 |
| Sigma intracellular receptor 2 | Ki | = | 8.19 | nM | 8.09 | Displacement of [H3]DTG from sigma 2 receptor (unknown origin) by competition bi... | 36202063 |
| Sigma intracellular receptor 2 | Ki | = | 8.2 | nM | 8.09 | Binding affinity to sigma2 receptor (unknown origin) assessed as inhibition cons... | 37607512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36202063 | 10.1016/j.bmc.2022.117032 | Sigma intracellular receptor 2 | 1 |
| 36202063 | 10.1016/j.bmc.2022.117032 | 5-hydroxytryptamine receptor 1A | 1 |
| 36692906 | 10.1021/acs.jmedchem.2c01769 | Unchecked | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Sigma non-opioid intracellular receptor 1 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Sigma intracellular receptor 2 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine