Compound Detail
CHEMBL3421640
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COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
Basic Information
| ChEMBL ID | CHEMBL3421640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMOINCFERATRBF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3546882 |
| Active Moiety | CHEMBL3546882 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.6
MW (Da)
3.69
ALogP
11
HBA
1
HBD
137.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.44 | 7.44 | 36.2 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.16 | 7.16 | 68.8 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.92 | 6.92 | 119.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 36.16 | nM | 7.44 | Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1B1 | IC50 | = | 68.81 | nM | 7.16 | Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1A2 | IC50 | = | 119.7 | nM | 6.92 | 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 1B1 | 1 |
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Cytochrome P450 1A1 | 1 |
| 25799264 | 10.1021/acs.jmedchem.5b00265 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine