Compound Detail
CHEMBL4449722
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Basic Information
| ChEMBL ID | CHEMBL4449722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEJLFNSOJSFHJF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
276.3
MW (Da)
4.36
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.82 | 6.82 | 151.3 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.51 | 6.51 | 306.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 151.3 | nM | 6.82 | Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyres... | 31803401 |
| Cytochrome P450 1A1 | IC50 | = | 306.4 | nM | 6.51 | Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyres... | 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