Compound Detail
CHEMBL185265
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Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL185265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHLLMEXZTPDMCY-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
659.8
MW (Da)
6.51
ALogP
7
HBA
3
HBD
134.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.22 | 8.145 | 0.6 | 4 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 211.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.6 | nM | 9.22 | Inhibition of [3H]dexamethasone binding to glucocorticoid receptor | 15261264 |
| Glucocorticoid receptor | IC50 | = | 0.6 | nM | 9.22 | Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor | 16078847 |
| Glucocorticoid receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of [3H]dexamethasone binding to rat glucocorticoid receptor | 16078847 |
| Glucocorticoid receptor | IC50 | = | 86.0 | nM | 7.07 | Inhibition of glucocorticoid receptor Dexamethasone response | 15261264 |
| Glucocorticoid receptor | IC50 | = | 86.0 | nM | 7.07 | Antagonistic activity against 5 nM Dexamethasone induced glucocorticoid receptor... | 16078847 |
| Mineralocorticoid receptor | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human mineralocorticoid receptor | 16078847 |
| Progesterone receptor | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human progesterone receptor | 16078847 |
| Androgen receptor | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human androgen receptor | 16078847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16078847 | 10.1021/jm050205o | Glucocorticoid receptor | 5 |
| 15261264 | 10.1016/j.bmcl.2004.06.023 | ADMET | 3 |
| 15261264 | 10.1016/j.bmcl.2004.06.023 | Glucocorticoid receptor | 2 |
| 16078847 | 10.1021/jm050205o | Tegument protein VP16 | 1 |
| 16078847 | 10.1021/jm050205o | Progesterone receptor | 1 |
| 16078847 | 10.1021/jm050205o | Androgen receptor | 1 |
| 16078847 | 10.1021/jm050205o | Mineralocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine