Compound Detail
CHEMBL4100866
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Basic Information
| ChEMBL ID | CHEMBL4100866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZIWFRGFPDGUDG-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
383.2
MW (Da)
5.69
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.4 | 7.47 | 4.0 | 3 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.96 | 5.5867 | 1090.0 | 3 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... | 28259840 |
| Cytochrome P450 1B1 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of recombinant human CYP1B1 expressed in yeast cells using 7-ethoxyre... | 28259840 |
| Cytochrome P450 1B1 | IC50 | = | 149.0 | nM | 6.83 | Inhibition of recombinant human liver CYP1B1 expressed in HEK293 cells using 7-e... | 28259840 |
| Cytochrome P450 1A1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyre... | 28259840 |
| Cytochrome P450 1A1 | IC50 | = | 1090.0 | nM | 5.96 | Inhibition of recombinant human liver CYP1A1 expressed in HEK293 cells using 7-e... | 28259840 |
| Cytochrome P450 1A2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethox... | 28259840 |
| Cytochrome P450 1A1 | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... | 28259840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 1A1 | 6 |
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 1B1 | 6 |
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 1A2 | 2 |
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 2D6 | 2 |
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 3A4 | 2 |
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 2C9 | 2 |
| 28259840 | 10.1016/j.ejmech.2017.02.032 | Cytochrome P450 2C19 | 2 |
| 30665142 | 10.1016/j.ejmech.2019.01.011 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine