Compound Detail
CHEMBL54778
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Basic Information
| ChEMBL ID | CHEMBL54778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSOKNRXDEKJUFZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.73
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Glutamate receptor ionotropic, NMDA 3A CHEMBL342 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; Grin1/Grin2b | IC50 | = | 25.0 | nM | 7.6 | In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors ex... | 10425109 |
| Glutamate receptor ionotropic, NMDA 3A | IC50 | = | 25.0 | nM | 7.6 | In vitro inhibition of NMDA responses at NR1A/2B receptor expressed in Xenopus o... | 10794706 |
| Adrenergic receptor alpha-1 | IC50 | = | 470.0 | nM | 6.33 | Affinity for alpha-1 adrenergic receptor in rat was determined by [3H]- prazosin... | 10425109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10794706 | 10.1021/jm990537r | Glutamate receptor ionotropic, NMDA 3A | 2 |
| 10425109 | 10.1021/jm990246i | Glutamate NMDA receptor; Grin1/Grin2a | 1 |
| 10425109 | 10.1021/jm990246i | Glutamate NMDA receptor; Grin1/Grin2b | 1 |
| 10425109 | 10.1021/jm990246i | Glutamate NMDA receptor; Grin1/Grin2c | 1 |
| 10425109 | 10.1021/jm990246i | Adrenergic receptor alpha-1 | 1 |
| 10425109 | 10.1021/jm990246i | Rattus | 1 |
| 10425109 | 10.1021/jm990246i | Mus musculus | 1 |
| 10794706 | 10.1021/jm990537r | Glutamate receptor ionotropic, NMDA 2C | 1 |
Data from ChEMBL 36 via Core Engine