Compound Detail
CHEMBL4285296
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Basic Information
| ChEMBL ID | CHEMBL4285296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTLSKKJNOIMMBK-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
294.3
MW (Da)
3.90
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Ki 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | Ki | 5.71 | 5.71 | 1960.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.5 | 5.5 | 3160.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 5.41 | 5.41 | 3860.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.22 | 5.22 | 6040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | Ki | = | 1960.0 | nM | 5.71 | Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
| Cytochrome P450 1A1 | IC50 | = | 2230.0 | nM | 5.65 | Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
| Cytochrome P450 1A2 | IC50 | = | 3160.0 | nM | 5.5 | Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... | 30108931 |
| Cytochrome P450 1A2 | Ki | = | 3860.0 | nM | 5.41 | Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... | 30108931 |
| Cytochrome P450 1B1 | IC50 | = | 6040.0 | nM | 5.22 | Inhibition of human recombinant CYP1B1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108931 | 10.1039/C7MD00388A | Cytochrome P450 1A1 | 4 |
| 30108931 | 10.1039/C7MD00388A | Cytochrome P450 1A2 | 3 |
| 30108931 | 10.1039/C7MD00388A | Cytochrome P450 2D6 | 2 |
| 30108931 | 10.1039/C7MD00388A | Cytochrome P450 1B1 | 2 |
| 30108931 | 10.1039/C7MD00388A | Cytochrome P450 3A4 | 2 |
| 30108931 | 10.1039/C7MD00388A | Cytochrome P450 2C9 | 2 |
| 30108931 | 10.1039/C7MD00388A | Cytochrome P450 2C19 | 2 |
Data from ChEMBL 36 via Core Engine