Compound Detail
CHEMBL5418939
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Basic Information
| ChEMBL ID | CHEMBL5418939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYIYZWNYLZCQDU-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
2.36
ALogP
7
HBA
0
HBD
84.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.1 | 6.1 | 789.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 ... | 37607512 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 789.0 | nM | 6.1 | Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in H... | 37607512 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of hERG expressed in CHO cells at holding potential of -80 mV measure... | 37607512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37607512 | 10.1021/acs.jmedchem.3c01060 | ADMET | 3 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Sigma non-opioid intracellular receptor 1 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Unchecked | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Sigma intracellular receptor 2 | 1 |
| 37607512 | 10.1021/acs.jmedchem.3c01060 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine