Compound Detail
CHEMBL3315067
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CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)nc3)nc2Oc2c(F)cccc21
Basic Information
| ChEMBL ID | CHEMBL3315067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFAFFWWKUXALNJ-NRFANRHFSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
3.98
ALogP
6
HBA
2
HBD
127.5
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 7.91
Ki 3 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.71 | 8.705 | 2.0 | 2 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.91 | 7.33 | 12.2 | 4 |
| Progesterone receptor CHEMBL208 | Ki | 5.87 | 5.87 | 1362.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.97 | nM | 8.71 | Receptor Binding Assay: Binding Assay (I):In order to assess the affinity of tes... | - |
| Glucocorticoid receptor | Ki | = | 2.0 | nM | 8.7 | Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 12.2 | nM | 7.91 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-se... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 16.5 | nM | 7.78 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 112.6 | nM | 6.95 | Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 211.0 | nM | 6.68 | Agonist activity at glucocorticoid receptor in human whole blood assessed as inh... | 24980053 |
| Progesterone receptor | Ki | = | 1362.0 | nM | 5.87 | 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 | 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