Compound Detail
CHEMBL419822
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Basic Information
| ChEMBL ID | CHEMBL419822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHRCDWVPTULQMT-FQEVSTJZSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
370.6
MW (Da)
4.85
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.89
EC50 3 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.93 | 8.93 | 1.2 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.61 | 8.61 | 2.5 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.76 | 5.76 | 1750.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.42 | 5.42 | 3800.0 | 1 |
| SK-N-SH CHEMBL614924 | EC50 | 5.03 | 5.03 | 9370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.13 | nM | 9.89 | Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in Dunkin guinea pig ... | 21229979 |
| Unchecked | Ki | = | 1.18 | nM | 8.93 | Displacement of [3H]DTG from sigma 2 receptor in Wistar Hannover rat liver membr... | 21229979 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2.45 | nM | 8.61 | In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membran... | 15084129 |
| Sigma 2 receptor | Ki | = | 8.65 | nM | 8.06 | In vitro binding affinity at opioid sigma-2 receptor in rat liver membranes by [... | 15084129 |
| Cavia porcellus | EC50 | = | 1750.0 | nM | 5.76 | Inhibition of electrically stimulated contractions of the isolated guinea pig ba... | 15084129 |
| Unchecked | EC50 | = | 3800.0 | nM | 5.42 | Inhibition of P-gp in MDCK-MDR1 cells by calcein-AM assay | 21229979 |
| SK-N-SH | EC50 | = | 9370.0 | nM | 5.03 | Antiproliferative activity against human SK-N-SH cells after 48 hts by MTT assay | 21229979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084129 | 10.1021/jm031026e | Sigma non-opioid intracellular receptor 1 | 2 |
| 21229979 | 10.1021/jm1013133 | Unchecked | 2 |
| 15084129 | 10.1021/jm031026e | Sigma 2 receptor | 1 |
| 15084129 | 10.1021/jm031026e | Adrenergic receptor alpha-1 | 1 |
| 15084129 | 10.1021/jm031026e | Serotonin 3 (5-HT3) receptor | 1 |
| 15084129 | 10.1021/jm031026e | Cavia porcellus | 1 |
| 21229979 | 10.1021/jm1013133 | Sigma non-opioid intracellular receptor 1 | 1 |
| 21229979 | 10.1021/jm1013133 | SK-N-SH | 1 |
Data from ChEMBL 36 via Core Engine