Compound Detail
CHEMBL280111
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Basic Information
| ChEMBL ID | CHEMBL280111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMGFNEMDDFFJES-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
253.4
MW (Da)
3.84
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Ki 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2c CHEMBL2096911 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2a CHEMBL2096680 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2.6 | nM | 8.59 | Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3... | 8164264 |
| Glutamate NMDA receptor; Grin1/Grin2b | IC50 | = | 3500.0 | nM | 5.46 | Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/... | 9719603 |
| Glutamate NMDA receptor; Grin1/Grin2c | IC50 | = | 36000.0 | nM | 4.44 | Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/... | 9719603 |
| Glutamate NMDA receptor; Grin1/Grin2a | IC50 | = | 46000.0 | nM | 4.34 | Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A N... | 9719603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9719603 | 10.1021/jm980235+ | Glutamate NMDA receptor; Grin1/Grin2a | 1 |
| 9719603 | 10.1021/jm980235+ | Glutamate NMDA receptor; Grin1/Grin2b | 1 |
| 9719603 | 10.1021/jm980235+ | Glutamate NMDA receptor; Grin1/Grin2c | 1 |
| 8164264 | 10.1021/jm00034a020 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine