Compound Detail
CHEMBL86078
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Basic Information
| ChEMBL ID | CHEMBL86078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOCSLOZYIMTBSL-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
321.8
MW (Da)
3.75
ALogP
3
HBA
1
HBD
50.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
EC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 9.0 | 8.26 | 1.0 | 2 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Aorta CHEMBL613606 | EC50 | 4.68 | 4.68 | 21100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 1.0 | nM | 9.0 | Ratio for inhibition of Cytochrome P450 1B1 to that of Cytochrome P450 1A2 | 12852960 |
| ADMET | IC50 | = | 30.0 | nM | 7.52 | Ratio for inhibition of Cytochrome P450 1A1 to that of Cytochrome P450 1A2 | 12852960 |
| Cytochrome P450 1B1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human ... | 12852960 |
| Cytochrome P450 1A2 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human ... | 12852960 |
| Cytochrome P450 1A1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human ... | 12852960 |
| Aorta | EC50 | = | 21100.0 | nM | 4.68 | Vasodilative activity against KCl-precontracted Sprague-Dawley rat thoracic aort... | 19254847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12852960 | 10.1016/s0960-894x(03)00469-4 | ADMET | 2 |
| 19254847 | 10.1016/j.bmc.2009.02.015 | Aorta | 2 |
| 12852960 | 10.1016/s0960-894x(03)00469-4 | Cytochrome P450 1A1 | 1 |
| 12852960 | 10.1016/s0960-894x(03)00469-4 | Cytochrome P450 1A2 | 1 |
| 12852960 | 10.1016/s0960-894x(03)00469-4 | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine