Compound Detail
CHEMBL3601440
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Basic Information
| ChEMBL ID | CHEMBL3601440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFTQGCAPOXTSAY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
268.2
MW (Da)
3.22
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | Ki | 4.69 | 4.69 | 20400.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | Ki | 4.22 | 4.22 | 60600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | Ki | = | 390.0 | nM | 6.41 | Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase a... | 26222195 |
| Cytochrome P450 1B1 | Ki | = | 20400.0 | nM | 4.69 | Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase act... | 26222195 |
| Cytochrome P450 1A1 | Ki | = | 60600.0 | nM | 4.22 | Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase act... | 26222195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1A2 | 3 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Unchecked | 2 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Aryl hydrocarbon receptor | 2 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1A1 | 1 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | Cytochrome P450 1B1 | 1 |
| 26222195 | 10.1021/acs.jmedchem.5b00494 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine