Compound Detail
CHEMBL379449
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
Basic Information
| ChEMBL ID | CHEMBL379449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVTCKKMWZDDWOY-UHFFFAOYSA-O |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
324.4
MW (Da)
2.78
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing h... | 28458135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16359864 | 10.1016/j.bmcl.2005.11.045 | Escherichia coli | 1 |
| 16359864 | 10.1016/j.bmcl.2005.11.045 | Sulfonylurea receptor 1, Kir6.2 | 1 |
| 28458135 | 10.1016/j.ejmech.2017.04.042 | Cytochrome P450 1B1 | 1 |
Data from ChEMBL 36 via Core Engine