Compound Detail
CHEMBL3315049
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
CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
Basic Information
| ChEMBL ID | CHEMBL3315049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNNPNQRIGVPPSM-QHCPKHFHSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
5.59
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.16
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.16 | 7.335 | 6.9 | 4 |
| Progesterone receptor CHEMBL208 | Ki | 5.74 | 5.74 | 1829.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.6 | nM | 8.8 | Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 6.89 | nM | 8.16 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-se... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 17.7 | nM | 7.75 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 98.5 | nM | 7.01 | Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 379.0 | nM | 6.42 | Agonist activity at glucocorticoid receptor in human whole blood assessed as inh... | 24980053 |
| Progesterone receptor | Ki | = | 1829.0 | nM | 5.74 | Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... | 24980053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Glucocorticoid receptor | 9 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Progesterone receptor | 1 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine