Compound Detail
CHEMBL4454231
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Basic Information
| ChEMBL ID | CHEMBL4454231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLXQKSWQNHYCNZ-MDZDMXLPSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
4.47
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.79 | 6.79 | 161.3 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.13 | 6.13 | 734.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.2 | 5.01 | 6300.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 4.9 | nM | 8.31 | Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyres... | 31803401 |
| Cytochrome P450 1A1 | IC50 | = | 161.3 | nM | 6.79 | Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyres... | 31803401 |
| Cytochrome P450 1A2 | IC50 | = | 734.7 | nM | 6.13 | Inhibition of recombinant human CYP1A2 expressed in supersomes using 7-ethoxyres... | 31803401 |
| MCF7 | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 31803401 |
| Unchecked | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against drug-resistant human MDA-MB-435/LCC6MDR1 cells assessed as ... | 31803401 |
| MCF7 | IC50 | = | 15100.0 | nM | 4.82 | Cytotoxicity against drug-resistant TCCD-induced human MCF7 cells overexpressing... | 31803401 |
| MDA-MB-231 | IC50 | = | 15800.0 | nM | 4.8 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 31803401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31803401 | 10.1039/C9MD00258H | Unchecked | 3 |
| 31803401 | 10.1039/C9MD00258H | MCF7 | 2 |
| 31803401 | 10.1039/C9MD00258H | Cytochrome P450 1B1 | 1 |
| 31803401 | 10.1039/C9MD00258H | Cytochrome P450 1A1 | 1 |
| 31803401 | 10.1039/C9MD00258H | Cytochrome P450 1A2 | 1 |
| 31803401 | 10.1039/C9MD00258H | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine