Compound Detail
CHEMBL5429019
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)COCCOCCN)c3)oc12
Basic Information
| ChEMBL ID | CHEMBL5429019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEFZSLVMWYLTMA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
3.71
ALogP
9
HBA
2
HBD
131.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.35 | 8.35 | 4.4 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.97 | 5.97 | 1060.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 4.43 | nM | 8.35 | Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as sub... | 38031326 |
| Cytochrome P450 1A1 | IC50 | = | 1060.93 | nM | 5.97 | Inhibition of recombinant CYP1A1 (unknown origin) using 7-ethoxyresorufin as sub... | 38031326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Unchecked | 2 |
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Cytochrome P450 1B1 | 1 |
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Cytochrome P450 1A1 | 1 |
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine