Compound Detail
CHEMBL4554686
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 | CHEMBL4554686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDSZQAJQGPWCPK-PKNBQFBNSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
275.3
MW (Da)
3.84
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.75 | 5.35 | 1800.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 135.0 | nM | 6.87 | Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyres... | 31803401 |
| MCF7 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 31803401 |
| Unchecked | IC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against drug-resistant human MDA-MB-435/LCC6MDR1 cells assessed as ... | 31803401 |
| MCF7 | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against drug-resistant TCCD-induced human MCF7 cells overexpressing... | 31803401 |
| MDA-MB-231 | IC50 | = | 14300.0 | nM | 4.84 | 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