Compound Detail
CHEMBL4087973
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Basic Information
| ChEMBL ID | CHEMBL4087973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PINRHPDVUJVFDC-CMDGGOBGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
209.2
MW (Da)
2.98
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 4.5 | 4.5 | 31800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 1A2 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 2D6 | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 3A4 | IC50 | = | 11100.0 | nM | 4.96 | Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 1A1 | IC50 | = | 31800.0 | nM | 4.5 | Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1B1 | 2 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1A1 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1A2 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 3A4 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 2D6 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 2C9 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine