Compound Detail
CHEMBL4468505
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Basic Information
| ChEMBL ID | CHEMBL4468505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXMBWLUGGYEETF-SDNWHVSQSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
4.74
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.29 | 7.29 | 51.4 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.66 | 6.66 | 220.5 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.65 | 4.495 | 22500.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.51 | 4.51 | 30800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.45 | 4.45 | 35200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 51.4 | nM | 7.29 | Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyres... | 31803401 |
| Cytochrome P450 1A1 | IC50 | = | 220.5 | nM | 6.66 | Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyres... | 31803401 |
| MCF7 | IC50 | = | 22500.0 | nM | 4.65 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 31803401 |
| Unchecked | IC50 | = | 30800.0 | nM | 4.51 | Cytotoxicity against drug-resistant human MDA-MB-435/LCC6MDR1 cells assessed as ... | 31803401 |
| MDA-MB-231 | IC50 | = | 35200.0 | nM | 4.45 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 31803401 |
| MCF7 | IC50 | = | 45500.0 | nM | 4.34 | Cytotoxicity against drug-resistant TCCD-induced human MCF7 cells overexpressing... | 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