Compound Detail
CHEMBL3823274
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Basic Information
| ChEMBL ID | CHEMBL3823274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFJUPFXFDINWRD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
3.85
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor 1 CHEMBL2009 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.65 | 6.65 | 222.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 52300.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3150.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 71.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 12167.35 | nM | Rattus norvegicus |
| Cmax | 6278.87 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor 1 | IC50 | = | 147.0 | nM | 6.83 | Antagonist activity at human iGluA1 receptor flop isoform expressed in CHO-S cel... | 27067148 |
| Cytochrome P450 1A2 | IC50 | = | 222.0 | nM | 6.65 | Inhibition of human CYP1A2 | 27067148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27067148 | 10.1021/acs.jmedchem.6b00125 | Rattus norvegicus | 5 |
| 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 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine