Compound Detail
CHEMBL2181926
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Basic Information
| ChEMBL ID | CHEMBL2181926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXCPBIXBBLLGOZ-HXUWFJFHSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
3.49
ALogP
6
HBA
1
HBD
85.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.55 | 7.55 | 28.0 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 5.35 | 5.35 | 4440.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 5.26 | 5.26 | 5470.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 5.04 | 5.04 | 9020.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.71 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 104.71 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 150.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 28.0 | nM | 7.55 | Antagonist activity against human mineralocorticoid receptor expressed in CHOK1 ... | 22866979 |
| Mineralocorticoid receptor | IC50 | = | 28.0 | nM | 7.55 | Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed i... | 28051871 |
| Androgen receptor | IC50 | = | 4440.0 | nM | 5.35 | Antagonist activity against androgen receptor expressed in CHOK1 cells after 10 ... | 22866979 |
| Glucocorticoid receptor | IC50 | = | 5470.0 | nM | 5.26 | Antagonist activity against glucocorticoid receptor expressed in CHOK1 cells aft... | 22866979 |
| Progesterone receptor | IC50 | = | 9020.0 | nM | 5.04 | Antagonist activity against progesterone receptor expressed in CHOK1 cells after... | 22866979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 6 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 22866979 | 10.1021/jm300806c | Progesterone receptor | 1 |
| 22866979 | 10.1021/jm300806c | Androgen receptor | 1 |
| 22866979 | 10.1021/jm300806c | Glucocorticoid receptor | 1 |
| 22866979 | 10.1021/jm300806c | Mineralocorticoid receptor | 1 |
| 28051871 | 10.1021/acs.jmedchem.6b01065 | Mineralocorticoid receptor | 1 |
| 28051871 | 10.1021/acs.jmedchem.6b01065 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine