Compound Detail
CHEMBL4213815
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Basic Information
| ChEMBL ID | CHEMBL4213815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRSHJEXKZDUEMK-AATRIKPKSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
3.39
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.64 | 6.595 | 230.0 | 2 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.21 | 6.185 | 610.0 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.66 | 5.625 | 2210.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethox... | 29138024 |
| Cytochrome P450 1A1 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyr... | 29138024 |
| Cytochrome P450 1B1 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyr... | 29138024 |
| Cytochrome P450 1B1 | IC50 | = | 698.0 | nM | 6.16 | Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethox... | 29138024 |
| Cytochrome P450 1A2 | IC50 | = | 2210.0 | nM | 5.66 | Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7... | 29138024 |
| Cytochrome P450 1A2 | IC50 | = | 2580.0 | nM | 5.59 | Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano... | 29138024 |
| Cytochrome P450 2D6 | IC50 | = | 12000.0 | nM | 4.92 | 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 2C9 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 2D6 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 2C19 | 2 |
| 29138024 | 10.1016/j.bmcl.2017.11.009 | Cytochrome P450 3A4 | 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