Compound Detail
CHEMBL427692
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL427692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHFCLIMDBQXWFA-VMPITWQZSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.99
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.37 | 6.37 | 432.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.66 | 4.66 | 22100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.43 | 4.43 | 36900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 1A2 | IC50 | = | 432.0 | nM | 6.37 | Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 1A1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 2D6 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 3A4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| MCF7 | IC50 | = | 13600.0 | nM | 4.87 | Antiproliferative activity against human MCF7 cells | 17804245 |
| HCT-116 | IC50 | = | 22100.0 | nM | 4.66 | Antiproliferative activity against human HCT116 cells | 17804245 |
| ADMET | IC50 | = | 36900.0 | nM | 4.43 | Antiproliferative activity against human CCL186 cells | 17804245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804245 | 10.1016/j.bmc.2007.07.042 | MCF7 | 2 |
| 17804245 | 10.1016/j.bmc.2007.07.042 | HCT-116 | 2 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1B1 | 2 |
| 17804245 | 10.1016/j.bmc.2007.07.042 | ADMET | 1 |
| 18031869 | 10.1016/j.ejmech.2007.10.007 | Staphylococcus aureus | 1 |
| 18031869 | 10.1016/j.ejmech.2007.10.007 | ADMET | 1 |
| 18031869 | 10.1016/j.ejmech.2007.10.007 | Escherichia coli | 1 |
| 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