Compound Detail
CHEMBL425868
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL425868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRPWNWMQYBSZAV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
306.8
MW (Da)
5.27
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.97 | 7.97 | 10.6 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A1 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A2 | IC50 | = | 10.6 | nM | 7.97 | Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| ADMET | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of benzo(alpha)pyrene monooxygenase in 3-methylcholanthrene-treated S... | 513072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 513072 | 10.1021/jm00196a018 | ADMET | 3 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Unchecked | 2 |
| 15658870 | 10.1021/jm049526a | DNA-dependent protein kinase catalytic subunit | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1B1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine