Compound Detail
CHEMBL5560939
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Basic Information
| ChEMBL ID | CHEMBL5560939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFIYXDJGMIBSOY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6070781 |
| Active Moiety | CHEMBL6070781 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
3.19
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 6.58 | 6.58 | 262.8 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.27 | 5.27 | 5343.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 1.69 | nM | 8.77 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate prei... | 38509663 |
| Cytochrome P450 1A1 | IC50 | = | 262.8 | nM | 6.58 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate prei... | 38509663 |
| Cytochrome P450 1A2 | IC50 | = | 5343.0 | nM | 5.27 | 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 | 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 |
Data from ChEMBL 36 via Core Engine