Compound Detail
CHEMBL1834537
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CSc1cccc(Sc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL1834537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOYVAXGUMWVTKK-BFQQSILCSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
654.8
MW (Da)
6.20
ALogP
8
HBA
2
HBD
93.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
EC50 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.41 | 8.41 | 3.9 | 1 |
| Blood CHEMBL613416 | IC50 | 7.32 | 7.32 | 47.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 154.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 3080.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 26000.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 18000000.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 0.5 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 0.1 | nM | 10.0 | Inhibition of TNFalpha release in human PBMC by ELISA assay | 21880489 |
| Glucocorticoid receptor | EC50 | = | 3.93 | nM | 8.41 | Agonist activity at GR in human SW1353 cells transfected with luciferase gene li... | 21880489 |
| Blood | IC50 | = | 47.4 | nM | 7.32 | Inhibition of TNFalpha release in LPS-stimulated human whole blood by ELISA assa... | 21880489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Rattus norvegicus | 4 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Liver microsomes | 3 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Unchecked | 1 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Glucocorticoid receptor | 1 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | PBMC | 1 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Blood | 1 |
Data from ChEMBL 36 via Core Engine