Compound Detail
CHEMBL2426662
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
CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL2426662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFFATDFCPKLQRT-QHCPKHFHSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
5.81
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.62
Ki 2 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.62 | 8.42 | 2.4 | 3 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Progesterone receptor CHEMBL208 | Ki | 6.97 | 6.97 | 107.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 2.4 | nM | 8.62 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhi... | 23953070 |
| Glucocorticoid receptor | EC50 | = | 4.0 | nM | 8.4 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhi... | 23953070 |
| Glucocorticoid receptor | Ki | = | 5.1 | nM | 8.29 | Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... | 23953070 |
| Glucocorticoid receptor | EC50 | = | 5.8 | nM | 8.24 | Transactivation of glucocorticoid receptor ligand binding domain (unknown origin... | 23953070 |
| Progesterone receptor | Ki | = | 107.0 | nM | 6.97 | Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... | 23953070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23953070 | 10.1016/j.bmcl.2013.06.089 | Glucocorticoid receptor | 7 |
| 23953070 | 10.1016/j.bmcl.2013.06.089 | Unchecked | 2 |
| 23953070 | 10.1016/j.bmcl.2013.06.089 | Mineralocorticoid receptor | 1 |
| 23953070 | 10.1016/j.bmcl.2013.06.089 | Progesterone receptor | 1 |
| 23953070 | 10.1016/j.bmcl.2013.06.089 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine