Compound Detail
CHEMBL3315052
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CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
Basic Information
| ChEMBL ID | CHEMBL3315052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGCIAWJCSRYRFH-DEOSSOPVSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
4.29
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.49
Ki 3 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.49 | 7.925 | 3.2 | 4 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.23 | 8.23 | 5.9 | 2 |
| Progesterone receptor CHEMBL208 | Ki | 6.57 | 6.57 | 268.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 3.2 | nM | 8.49 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-se... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... | 24980053 |
| Glucocorticoid receptor | Ki | = | 5.9 | nM | 8.23 | Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... | 24980053 |
| Glucocorticoid receptor | Ki | = | 5.93 | nM | 8.23 | Receptor Binding Assay: Binding Assay (I):In order to assess the affinity of tes... | - |
| Glucocorticoid receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 88.0 | nM | 7.06 | Agonist activity at glucocorticoid receptor in human whole blood assessed as inh... | 24980053 |
| Progesterone receptor | Ki | = | 268.0 | nM | 6.57 | 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 |
Data from ChEMBL 36 via Core Engine