Compound Detail
CHEMBL3422357
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COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
Basic Information
| ChEMBL ID | CHEMBL3422357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLVSJLHJNBCTTB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3546936 |
| Active Moiety | CHEMBL3546936 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
3.68
ALogP
10
HBA
1
HBD
128.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.15 | 7.15 | 70.2 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.92 | 6.92 | 121.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 37.02 | nM | 7.43 | Inhibition of human CYP1B1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1A1 | IC50 | = | 70.24 | nM | 7.15 | Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1A2 | IC50 | = | 121.6 | 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