Compound Detail
CHEMBL3263768
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COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)Nc1nnn[nH]1
Basic Information
| ChEMBL ID | CHEMBL3263768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEFYZGCPPXOTTL-OAQYLSRUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
3.21
ALogP
9
HBA
2
HBD
145.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 6.17 | 6.17 | 684.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 2.2 | nM | 8.66 | Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based... | 24738581 |
| Progesterone receptor | IC50 | = | 684.0 | nM | 6.17 | Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cell... | 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