Compound Detail
CHEMBL191423
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Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL191423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEVGDNHYESBDRZ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
600.6
MW (Da)
6.25
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL3368 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.32 | 7.34 | 4.8 | 2 |
| Progesterone receptor CHEMBL208 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3850.0 | ng.hr.mL-1 | Rattus norvegicus |
| F | 40.0 | % | Rattus norvegicus |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| T1/2 | 6.5 | hr | Rattus norvegicus |
| T1/2 | 2.3 | hr | Homo sapiens |
| T1/2 | 9.1 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.2 | nM | 9.7 | Inhibition of [3H]dexamethasone binding to rat glucocorticoid receptor | 16078847 |
| Glucocorticoid receptor | IC50 | = | 4.8 | nM | 8.32 | Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor | 16078847 |
| Progesterone receptor | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human progesterone receptor | 16078847 |
| Glucocorticoid receptor | IC50 | = | 440.0 | nM | 6.36 | Antagonistic activity against 5 nM Dexamethasone induced glucocorticoid receptor... | 16078847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16078847 | 10.1021/jm050205o | ADMET | 39 |
| 16078847 | 10.1021/jm050205o | Glucocorticoid receptor | 5 |
| 16078847 | 10.1021/jm050205o | Mus musculus | 4 |
| 16078847 | 10.1021/jm050205o | No relevant target | 1 |
| 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