Compound Detail
CHEMBL4084855
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Basic Information
| ChEMBL ID | CHEMBL4084855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCXVUWZBKUVOCY-OAHLLOKOSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
1.96
ALogP
8
HBA
0
HBD
76.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1614.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 770.0 | ng.hr.mL-1 | Mus musculus |
| CL | 90.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 1345.36 | nM | Mus musculus |
| Cmax | 631.91 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate a... | 28712706 |
| Cytochrome P450 1A2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of recombinant human CYP1A2 | 28712706 |
| Cytochrome P450 3A4 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of recombinant human CYP3A4 | 28712706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Brain | 2 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Plasma | 2 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Mus musculus | 2 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Unchecked | 2 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | ADMET | 1 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Glycogen synthase kinase-3 beta | 1 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Liver | 1 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Cytochrome P450 1A2 | 1 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Cytochrome P450 2D6 | 1 |
| 28712706 | 10.1016/j.bmcl.2017.06.077 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine