Compound Detail
CHEMBL108043
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Basic Information
| ChEMBL ID | CHEMBL108043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTQPLURMTSSFPB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
275.4
MW (Da)
2.61
ALogP
4
HBA
1
HBD
36.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.12
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor | Ki | = | 7.5 | nM | 8.12 | Binding affinity for N-methyl-D-aspartate glutamate receptor was measured throug... | 12951084 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 4700.0 | nM | 5.33 | Inhibitory activity against N-methyl-D-aspartate glutamate receptor 2B in rat | 12951084 |
| Adrenergic receptor alpha-1 | Ki | = | 4900.0 | nM | 5.31 | Binding affinity towards Alpha-1 adrenergic receptor was measured through displa... | 12951084 |
| Adrenergic receptor alpha-2 | Ki | = | 10000.0 | nM | 5.0 | Binding affinity towards Alpha-2 adrenergic receptor was measured through displa... | 12951084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951084 | 10.1016/s0960-894x(03)00713-3 | Glutamate NMDA receptor | 1 |
| 12951084 | 10.1016/s0960-894x(03)00713-3 | No relevant target | 1 |
| 12951084 | 10.1016/s0960-894x(03)00713-3 | Adrenergic receptor alpha-1 | 1 |
| 12951084 | 10.1016/s0960-894x(03)00713-3 | Adrenergic receptor alpha-2 | 1 |
| 12951084 | 10.1016/s0960-894x(03)00713-3 | Glutamate receptor ionotropic, NMDA 2A | 1 |
| 12951084 | 10.1016/s0960-894x(03)00713-3 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 12951084 | 10.1016/s0960-894x(03)00713-3 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine