Compound Detail
CHEMBL3775714
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 | CHEMBL3775714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVDCAXNCFQUBMK-GIJQJNRQSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
4.48
ALogP
2
HBA
2
HBD
57.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
IC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | Ki | 7.92 | 7.9133 | 12.0 | 3 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.31 | 7.305 | 49.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984... | 26897089 |
| Mineralocorticoid receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]-cortisol from MR overexpressed in human 293 cells measured ... | 28051871 |
| Mineralocorticoid receptor | Ki | = | 12.59 | nM | 7.9 | Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... | 30596500 |
| Mineralocorticoid receptor | IC50 | = | 49.0 | nM | 7.31 | Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amin... | 26897089 |
| Mineralocorticoid receptor | IC50 | = | 50.12 | nM | 7.3 | Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed... | 30596500 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26897089 | 10.1016/j.bmc.2016.02.014 | Mineralocorticoid receptor | 3 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | Mineralocorticoid receptor | 3 |
| 28051871 | 10.1021/acs.jmedchem.6b01065 | Mineralocorticoid receptor | 1 |
| 30596500 | 10.1021/acs.jmedchem.8b01523 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine