Compound Detail
CHEMBL85106
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Basic Information
| ChEMBL ID | CHEMBL85106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXJKYEMXHIFINY-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
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 6 meas. best 8.52
EC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 8.52 | 7.855 | 3.0 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Aorta CHEMBL613606 | EC50 | 4.49 | 4.49 | 32300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 3.0 | nM | 8.52 | Ratio for inhibition of Cytochrome P450 1B1 to that of Cytochrome P450 1A2 | 12852960 |
| Cytochrome P450 1A2 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human ... | 12852960 |
| ADMET | IC50 | = | 64.0 | nM | 7.19 | Ratio for inhibition of Cytochrome P450 1A1 to that of Cytochrome P450 1A2 | 12852960 |
| Cytochrome P450 1B1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human ... | 12852960 |
| Cytochrome P450 1A1 | IC50 | = | 1920.0 | nM | 5.72 | Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human ... | 12852960 |
| HeLa | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human HeLa cells | 38897138 |
| HeLa | EC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human HeLa cells by MTT assay | 28958621 |
| Aorta | EC50 | = | 32300.0 | nM | 4.49 | 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 |
| 28958621 | 10.1016/j.bmcl.2017.08.045 | HeLa | 1 |
| 36375335 | 10.1016/j.ejmech.2022.114915 | OVCAR-4 | 1 |
| 38897138 | 10.1016/j.bmc.2024.117799 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine