Compound Detail
CHEMBL4282750
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Basic Information
| ChEMBL ID | CHEMBL4282750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JANBLZHPNGBWAO-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
4.21
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Ki 2 meas. best 8.22
EC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.52 | 6.66 | 30.0 | 2 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | EC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... | 30108931 |
| Cytochrome P450 1A2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... | 30108931 |
| Cytochrome P450 1A1 | Ki | = | 19.0 | nM | 7.72 | Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
| Cytochrome P450 1A1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
| Cytochrome P450 1B1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human recombinant CYP1B1 expressed in HEK293 cells using 7-ethoxyr... | 30108931 |
| Cytochrome P450 1A1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of recombinant human CYP1A1 expressed in baker's yeast-derived micros... | 30108931 |
| Cytochrome P450 1A1 | EC50 | = | 13500.0 | nM | 4.87 | Inhibition of human recombinant CYP1A1 expressed in adherent HEK293 cells assess... | 30108931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108931 | 10.1039/C7MD00388A | Cytochrome P450 1A1 | 7 |
| 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