Compound Detail
CHEMBL4581662
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Basic Information
| ChEMBL ID | CHEMBL4581662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZVGBWBVVRIGJW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
369.6
MW (Da)
3.70
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... | 31319263 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]ifenprodil from GluN1a/GluN2B (unknown origin) expressed in ... | 31319263 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... | 31319263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31319263 | 10.1016/j.ejmech.2019.07.012 | SH-SY5Y | 6 |
| 31319263 | 10.1016/j.ejmech.2019.07.012 | Hep 3B2 | 5 |
| 31319263 | 10.1016/j.ejmech.2019.07.012 | HeLa | 5 |
| 31319263 | 10.1016/j.ejmech.2019.07.012 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 31319263 | 10.1016/j.ejmech.2019.07.012 | Unchecked | 2 |
| 31319263 | 10.1016/j.ejmech.2019.07.012 | No relevant target | 2 |
| 31319263 | 10.1016/j.ejmech.2019.07.012 | Sigma non-opioid intracellular receptor 1 | 1 |
| 31319263 | 10.1016/j.ejmech.2019.07.012 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine