Compound Detail
CHEMBL4202990
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Basic Information
| ChEMBL ID | CHEMBL4202990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNCWYCRHGWGBLW-HWKANZROSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.99
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.77 | 6.705 | 170.0 | 2 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.42 | 6.4 | 380.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano... | 29138024 |
| Cytochrome P450 1A2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7... | 29138024 |
| Cytochrome P450 1B1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... | 29138024 |
| Cytochrome P450 1B1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyr... | 29138024 |
| Cytochrome P450 1A1 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... | 29138024 |
| Cytochrome P450 1A1 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyr... | 29138024 |
| Cytochrome P450 2D6 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human CYP2D6 expressed in yeast microsomal membranes using 7-ethox... | 29138024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 2D6 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 2C9 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 3A4 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 2C19 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 1A1 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 1B1 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 1A2 | 2 |
Data from ChEMBL 36 via Core Engine