Compound Detail
CHEMBL317229
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Basic Information
| ChEMBL ID | CHEMBL317229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKMFDKYCIKEDMR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
3.15
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate [NMDA] receptor CHEMBL2094124 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate [NMDA] receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of [3H]-Ro-25-6981 binding to NMDA receptor | 15225705 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 5.0 | nM | 8.3 | Inhibition of NMDA-evoked increased intracellular [Ca2+] in cells expressing NR1... | 15225705 |
| Glutamate NMDA receptor; Grin1/Grin2b | IC50 | = | 43.0 | nM | 7.37 | In vitro inhibitory concentration against NMDA responses at NR1A/2B receptors ex... | 10425109 |
| Adrenergic receptor alpha-1 | IC50 | = | 27000.0 | nM | 4.57 | Affinity for alpha-1 adrenergic receptor in rat was determined by [3H]- prazosin... | 10425109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15225705 | 10.1016/j.bmcl.2004.05.053 | Mus musculus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 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 |
| 15225705 | 10.1016/j.bmcl.2004.05.053 | Glutamate [NMDA] receptor | 1 |
| 15225705 | 10.1016/j.bmcl.2004.05.053 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine