Compound Detail
CHEMBL3263767
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COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL3263767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITUJADZBZLVYSO-HXUWFJFHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
2.53
ALogP
9
HBA
1
HBD
137.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 6.08 | 6.08 | 831.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 5.0 | 5.0 | 9940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 4.1 | nM | 8.39 | Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based... | 24738581 |
| Progesterone receptor | IC50 | = | 831.0 | nM | 6.08 | Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cell... | 24738581 |
| Androgen receptor | IC50 | = | 9940.0 | nM | 5.0 | Antagonist activity at androgen receptor (unknown origin) by Gal4-based cellular... | 24738581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24738581 | 10.1021/jm500206r | No relevant target | 2 |
| 24738581 | 10.1021/jm500206r | Mineralocorticoid receptor | 1 |
| 24738581 | 10.1021/jm500206r | Unchecked | 1 |
| 24738581 | 10.1021/jm500206r | Progesterone receptor | 1 |
| 24738581 | 10.1021/jm500206r | Glucocorticoid receptor | 1 |
| 24738581 | 10.1021/jm500206r | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine