Compound Detail
CHEMBL4294195
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Basic Information
| ChEMBL ID | CHEMBL4294195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVWAKZBZWYHYCJ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
4.35
ALogP
6
HBA
0
HBD
49.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Ki 2 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.52 | 5.52 | 3030.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | Ki | 5.49 | 5.49 | 3250.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.05 | 5.05 | 8930.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 5.04 | 5.04 | 9160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 3030.0 | nM | 5.52 | Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
| Cytochrome P450 1A1 | Ki | = | 3250.0 | nM | 5.49 | Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
| Cytochrome P450 1B1 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of human recombinant CYP1B1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
| Cytochrome P450 1A2 | IC50 | = | 8930.0 | nM | 5.05 | Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... | 30108931 |
| Cytochrome P450 1A2 | Ki | = | 9160.0 | nM | 5.04 | Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... | 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 |
| 35168150 | 10.1016/j.ejmech.2022.114173 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine