Compound Detail
CHEMBL4518018
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Basic Information
| ChEMBL ID | CHEMBL4518018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAVNCPOVEPWQHT-DHZHZOJOSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
4.58
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.09 | 7.09 | 81.9 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.3 | 6.3 | 499.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.54 | 4.505 | 29100.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.18 | 4.18 | 66400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.17 | 4.17 | 67300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 81.9 | nM | 7.09 | Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyres... | 31803401 |
| Cytochrome P450 1A1 | IC50 | = | 499.0 | nM | 6.3 | Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyres... | 31803401 |
| MCF7 | IC50 | = | 29100.0 | nM | 4.54 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 31803401 |
| MCF7 | IC50 | = | 33800.0 | nM | 4.47 | Cytotoxicity against drug-resistant TCCD-induced human MCF7 cells overexpressing... | 31803401 |
| MDA-MB-231 | IC50 | = | 66400.0 | nM | 4.18 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 31803401 |
| Unchecked | IC50 | = | 67300.0 | nM | 4.17 | Cytotoxicity against drug-resistant human MDA-MB-435/LCC6MDR1 cells assessed as ... | 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