Compound Detail
CHEMBL1834544
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C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CSc6ccc(O)c(Cl)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
Basic Information
| ChEMBL ID | CHEMBL1834544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZATOZIJKFQYMEH-IZPVIQOYSA-N |
3
Targets
3
Activities
2
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
673.2
MW (Da)
5.98
ALogP
8
HBA
3
HBD
113.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.52
EC50 1 meas. best 8.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.53 | 8.53 | 3.0 | 1 |
| Blood CHEMBL613416 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 122.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 121000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 84000.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 59000000.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 21.4 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 0.03 | nM | 10.52 | Inhibition of TNFalpha release in human PBMC by ELISA assay | 21880489 |
| Glucocorticoid receptor | EC50 | = | 2.97 | nM | 8.53 | Agonist activity at GR in human SW1353 cells transfected with luciferase gene li... | 21880489 |
| Blood | IC50 | = | 8.73 | nM | 8.06 | 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 | NON-PROTEIN TARGET | 5 |
| 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 | 3 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Glucocorticoid receptor | 2 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Androgen receptor | 2 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Estrogen receptor | 2 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | PBMC | 1 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Blood | 1 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine