Compound Detail
CHEMBL3315060
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COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc3Oc3c(F)cccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL3315060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSINXTGJLYCZIP-PMERELPUSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
5.66
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.83
Ki 3 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.13 | 8.13 | 7.4 | 2 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 6.83 | 6.14 | 148.8 | 3 |
| Progesterone receptor CHEMBL208 | Ki | 6.21 | 6.21 | 623.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 7.4 | nM | 8.13 | Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... | 24980053 |
| Glucocorticoid receptor | Ki | = | 7.45 | nM | 8.13 | Receptor Binding Assay: Binding Assay (I):In order to assess the affinity of tes... | - |
| Glucocorticoid receptor | EC50 | = | 148.8 | nM | 6.83 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-se... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 243.6 | nM | 6.61 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... | 24980053 |
| Progesterone receptor | Ki | = | 623.0 | nM | 6.21 | Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 10530.0 | nM | 4.98 | Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... | 24980053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Glucocorticoid receptor | 6 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Progesterone receptor | 1 |
Data from ChEMBL 36 via Core Engine