Compound Detail
CHEMBL3823131
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Basic Information
| ChEMBL ID | CHEMBL3823131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRPQUNBPUQJQJE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
3.88
ALogP
6
HBA
1
HBD
61.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor 1 CHEMBL2009 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 96.6 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor 1 | IC50 | = | 70.0 | nM | 7.16 | Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cel... | 27067148 |
| Cytochrome P450 1A2 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of human CYP1A2 | 27067148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27067148 | 10.1021/acs.jmedchem.6b00125 | Glutamate receptor 1 | 3 |
| 27067148 | 10.1021/acs.jmedchem.6b00125 | Liver microsome | 2 |
| 27067148 | 10.1021/acs.jmedchem.6b00125 | Rattus norvegicus | 1 |
| 27067148 | 10.1021/acs.jmedchem.6b00125 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine