Compound Detail
CHEMBL1215292
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COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
Basic Information
| ChEMBL ID | CHEMBL1215292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNLVJIICVWDSNI-LFYBBSHMSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
4.17
ALogP
7
HBA
1
HBD
124.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ionotropic glutamate receptor NMDA 1/2D CHEMBL3038506 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2D CHEMBL2591 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2c CHEMBL2096911 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2C CHEMBL4109 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ionotropic glutamate receptor NMDA 1/2D | IC50 | = | 3000.0 | nM | 5.52 | Antagonist activity at rat recombinant NR1-NR2D receptor expressed in Xenopus oo... | 20684595 |
| Glutamate receptor ionotropic, NMDA 2D | IC50 | = | 3900.0 | nM | 5.41 | Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in ... | 29446949 |
| Glutamate NMDA receptor; Grin1/Grin2c | IC50 | = | 6000.0 | nM | 5.22 | Antagonist activity at rat recombinant NR1-NR2C receptor expressed in Xenopus oo... | 20684595 |
| Glutamate receptor ionotropic, NMDA 2C | IC50 | = | 7100.0 | nM | 5.15 | Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in ... | 29446949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684595 | 10.1021/jm100027p | Unchecked | 3 |
| 20684595 | 10.1021/jm100027p | Glutamate NMDA receptor; Grin1/Grin2a | 1 |
| 20684595 | 10.1021/jm100027p | Glutamate NMDA receptor; Grin1/Grin2b | 1 |
| 20684595 | 10.1021/jm100027p | Glutamate NMDA receptor; Grin1/Grin2c | 1 |
| 20684595 | 10.1021/jm100027p | Ionotropic glutamate receptor NMDA 1/2D | 1 |
| 20684595 | 10.1021/jm100027p | Glutamate receptor 1 | 1 |
| 29446949 | 10.1021/acs.jmedchem.7b01640 | Glutamate receptor ionotropic, NMDA 2D | 1 |
| 29446949 | 10.1021/acs.jmedchem.7b01640 | Glutamate receptor ionotropic, NMDA 2C | 1 |
| 29446949 | 10.1021/acs.jmedchem.7b01640 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 29446949 | 10.1021/acs.jmedchem.7b01640 | Glutamate receptor ionotropic, NMDA 2A | 1 |
Data from ChEMBL 36 via Core Engine