Compound Detail
CHEMBL1269126
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Basic Information
| ChEMBL ID | CHEMBL1269126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKXZRLFPGYWHTM-LJAQVGFWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
523.8
MW (Da)
3.65
ALogP
5
HBA
5
HBD
108.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 7.84 | 7.84 | 14.6 | 1 |
| Metabotropic glutamate receptor 1 CHEMBL3772 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 0.16 | nM | 9.8 | Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus l... | 31244109 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 14.6 | nM | 7.84 | Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus l... | 31244109 |
| Metabotropic glutamate receptor 1 | IC50 | = | 41.0 | nM | 7.39 | Antagonist activity at GluR1 expressed in Xenopus laevis oocytes assessed as inh... | 20873775 |
| Glutamate NMDA receptor; GRIN1/GRIN2A | IC50 | = | 47.0 | nM | 7.33 | Antagonist activity at NR1-1a/NR2A receptor expressed in Xenopus laevis oocytes ... | 20873775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20873775 | 10.1021/jm100886h | Glutamate NMDA receptor; GRIN1/GRIN2A | 5 |
| 20873775 | 10.1021/jm100886h | Metabotropic glutamate receptor 1 | 4 |
| 31244109 | 10.1021/acs.jmedchem.9b00519 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 31244109 | 10.1021/acs.jmedchem.9b00519 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 20873775 | 10.1021/jm100886h | Unchecked | 1 |
| 31244109 | 10.1021/acs.jmedchem.9b00519 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine