Compound Detail
CHEMBL3422355
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COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)[C@H](C)N)c(-c3cccc(F)c3)oc12.Cl
Basic Information
| ChEMBL ID | CHEMBL3422355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXSRHQSMQOIIRG-UQKRIMTDSA-N |
| Parent Compound | CHEMBL3546880 |
| Active Moiety | CHEMBL3546880 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
511.5
MW (Da)
4.05
ALogP
9
HBA
1
HBD
119.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.41 | 7.41 | 39.4 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.07 | 7.07 | 85.9 | 1 |
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.01 | 7.01 | 98.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A1 | IC50 | = | 39.4 | nM | 7.41 | Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1A2 | IC50 | = | 85.9 | nM | 7.07 | Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethyla... | 25799264 |
| Cytochrome P450 1B1 | IC50 | = | 98.4 | nM | 7.01 | Inhibition of human CYP1B1 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