Compound Detail
CHEMBL4778990
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Basic Information
| ChEMBL ID | CHEMBL4778990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHCYGIJBHRLDQT-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.44
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.06
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.06 | 7.06 | 87.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 5.84 | 5.84 | 1450.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 87.0 | nM | 7.06 | Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 ... | 34223165 |
| Sigma intracellular receptor 2 | Ki | = | 1450.0 | nM | 5.84 | Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane inc... | 34223165 |
| Acetylcholinesterase | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of human AChE | 34223165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34223165 | 10.1039/d1md00105a | Sigma non-opioid intracellular receptor 1 | 1 |
| 34223165 | 10.1039/d1md00105a | Sigma intracellular receptor 2 | 1 |
| 34223165 | 10.1039/d1md00105a | Unchecked | 1 |
| 34223165 | 10.1039/d1md00105a | Acetylcholinesterase | 1 |
| 34223165 | 10.1039/d1md00105a | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine