Compound Detail
CHEMBL5422312
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COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(OCCOCCOCCOCCN)c3)oc12
Basic Information
| ChEMBL ID | CHEMBL5422312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRXYXIHBKLDXKE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
4.17
ALogP
10
HBA
1
HBD
120.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 0.67 | nM | 9.17 | Inhibition of recombinant CYP1B1 (unknown origin) using 7-ethoxyresorufin as sub... | 38031326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Cytochrome P450 1B1 | 2 |
| 38031326 | 10.1021/acs.jmedchem.3c01474 | Unchecked | 2 |
| 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