Compound Detail
CHEMBL3315069
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CC(C)(O)c1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
Basic Information
| ChEMBL ID | CHEMBL3315069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKVZOFDGLCTSKW-IBGZPJMESA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
3.97
ALogP
6
HBA
3
HBD
127.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.83
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.83 | 7.29 | 14.7 | 4 |
| Progesterone receptor CHEMBL208 | Ki | 6.97 | 6.97 | 106.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 4.0 | nM | 8.4 | Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 14.7 | nM | 7.83 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-se... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 21.9 | nM | 7.66 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 107.4 | nM | 6.97 | Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... | 24980053 |
| Progesterone receptor | Ki | = | 106.2 | nM | 6.97 | Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 199.0 | nM | 6.7 | Agonist activity at glucocorticoid receptor in human whole blood assessed as inh... | 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 | Liver microsome | 2 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Progesterone receptor | 1 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Liver | 1 |
Data from ChEMBL 36 via Core Engine