Compound Detail
CHEMBL4294991
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Basic Information
| ChEMBL ID | CHEMBL4294991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIDKPZKESLVWGD-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
3.65
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.25 | 6.25 | 565.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.23 | 6.23 | 592.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 101.0 | nM | 7.0 | Displacement of [3H]Ifenprodil from GluN2B receptor (unknown origin) expressed i... | 29289890 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 565.0 | nM | 6.25 | Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain c... | 29289890 |
| Sigma intracellular receptor 2 | Ki | = | 592.0 | nM | 6.23 | Displacement of [3H]-di-o-tolylguanidine from sigma-2 receptor in rat liver memb... | 29289890 |
| Unchecked | IC50 | = | 5200.0 | nM | 5.28 | Antagonist activity at GluN2B/GluN1a receptor (unknown origin) expressed in mous... | 29289890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29289890 | 10.1016/j.ejmech.2017.12.054 | Unchecked | 5 |
| 29289890 | 10.1016/j.ejmech.2017.12.054 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 29289890 | 10.1016/j.ejmech.2017.12.054 | Sigma non-opioid intracellular receptor 1 | 1 |
| 29289890 | 10.1016/j.ejmech.2017.12.054 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine