Compound Detail
CHEMBL4650909
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Basic Information
| ChEMBL ID | CHEMBL4650909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFYUFTSYYMYPCG-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.6
MW (Da)
5.45
ALogP
3
HBA
0
HBD
3.2
PSA (Ų)
0.70
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.3
IC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 7.71 | 7.71 | 19.5 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.27 | 6.27 | 537.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.66 | 4.47 | 22000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 5.0 | nM | 8.3 | Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition con... | 36716640 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 12.0 | nM | 7.92 | Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition con... | 36716640 |
| Sigma intracellular receptor 2 | Ki | = | 19.5 | nM | 7.71 | Displacement of [3H]DTG from sigma 2 receptor expressed in rat liver membranes a... | 36202063 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 537.0 | nM | 6.27 | Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig br... | 36202063 |
| SK-MEL-28 | IC50 | = | 22000.0 | nM | 4.66 | Anti-proliferative against human SK-MEL-28 cells assessed as reduction in cell v... | 36202063 |
| SK-MEL-28 | IC50 | = | 52000.0 | nM | 4.28 | Anti-proliferative against human SK-MEL-28 cells assessed as reduction in cell v... | 36202063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36202063 | 10.1016/j.bmc.2022.117032 | SK-MEL-28 | 2 |
| 36202063 | 10.1016/j.bmc.2022.117032 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36202063 | 10.1016/j.bmc.2022.117032 | Sigma intracellular receptor 2 | 1 |
| 36716640 | 10.1016/j.ejmech.2023.115163 | Sigma non-opioid intracellular receptor 1 | 1 |
| 36716640 | 10.1016/j.ejmech.2023.115163 | Sigma intracellular receptor 2 | 1 |
| 36716640 | 10.1016/j.ejmech.2023.115163 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine