Compound Detail
CHEMBL12513
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Basic Information
| ChEMBL ID | CHEMBL12513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOHNVYNMBZWQNB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
366.7
MW (Da)
3.04
ALogP
5
HBA
4
HBD
123.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Glutamate [NMDA] receptor CHEMBL2094124 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A | IC50 | = | 0.2 | nM | 9.7 | Inhibitory activity against Xenopus laevis oocyte expressing 1A/2A heteromeric h... | 11909726 |
| Glutamate [NMDA] receptor | IC50 | = | 0.8 | nM | 9.1 | In vitro inhibitory activity at 1 uM concentration against N-methyl-D-aspartate ... | 11909726 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 1.8 | nM | 8.74 | Inhibitory activity against Xenopus laevis oocyte expressing 1A/2B heteromeric h... | 11909726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11909726 | 10.1016/s0960-894x(02)00074-4 | Glutamate [NMDA] receptor | 1 |
| 11909726 | 10.1016/s0960-894x(02)00074-4 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
| 11909726 | 10.1016/s0960-894x(02)00074-4 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
| 11909726 | 10.1016/s0960-894x(02)00074-4 | Mus musculus | 1 |
| 11909726 | 10.1016/s0960-894x(02)00074-4 | Glutamate receptor ionotropic, NMDA 3A | 1 |
Data from ChEMBL 36 via Core Engine