Compound Detail
CHEMBL5561280
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 | CHEMBL5561280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKVTUNKDKVNCGV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5561334 |
| Active Moiety | CHEMBL5561334 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
393.2
MW (Da)
4.28
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| A549 CHEMBL392 | IC50 | 7.77 | 7.77 | 17.1 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.48 | 7.48 | 33.2 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.22 | 6.22 | 604.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 0.15 | nM | 9.82 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate prei... | 38509663 |
| A549 | IC50 | = | 17.11 | nM | 7.77 | Reversal of DMBA-stimulated PTX resistance in human A549 cells assessed as PTX I... | 38509663 |
| Cytochrome P450 1A1 | IC50 | = | 33.16 | nM | 7.48 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate prei... | 38509663 |
| Cytochrome P450 1A2 | IC50 | = | 604.25 | nM | 6.22 | Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate prei... | 38509663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38509663 | 10.1021/acs.jmedchem.4c00164 | A549 | 5 |
| 38509663 | 10.1021/acs.jmedchem.4c00164 | Cytochrome P450 1B1 | 3 |
| 38509663 | 10.1021/acs.jmedchem.4c00164 | Unchecked | 2 |
| 38509663 | 10.1021/acs.jmedchem.4c00164 | Cytochrome P450 1A1 | 1 |
| 38509663 | 10.1021/acs.jmedchem.4c00164 | Cytochrome P450 1A2 | 1 |
| 38509663 | 10.1021/acs.jmedchem.4c00164 | No relevant target | 1 |
| 38509663 | 10.1021/acs.jmedchem.4c00164 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine