Compound Detail
CHEMBL3421639
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Basic Information
| ChEMBL ID | CHEMBL3421639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQGDNWFXAHWZQN-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
4.78
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 10.37 | 10.37 | 0.0 | 3 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.94 | 7.93 | 11.5 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.43 | 7.43 | 36.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 0.043 | nM | 10.37 | Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1B1 | IC50 | = | 0.043 | nM | 10.37 | Inhibition of human CYP1B1 by EROD assay | 30503941 |
| Cytochrome P450 1B1 | IC50 | = | 0.043 | nM | 10.37 | Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
| Cytochrome P450 1A1 | IC50 | = | 11.5 | nM | 7.94 | Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1A1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-express... | 36520541 |
| Cytochrome P450 1A2 | IC50 | = | 36.7 | nM | 7.43 | Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Unchecked | 2 |
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Cytochrome P450 1A1 | 1 |
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Cytochrome P450 1B1 | 1 |
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Cytochrome P450 1A2 | 1 |
| 30503941 | 10.1016/j.ejmech.2018.11.039 | Cytochrome P450 1B1 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1B1 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Cytochrome P450 1A1 | 1 |
| 36520541 | 10.1021/acs.jmedchem.2c01368 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine