Compound Detail
CHEMBL81111
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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL81111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSHOAPBVJOOOBU-VJTSUQJLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
6.14
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.72
IC50 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Mus musculus CHEMBL375 | EC50 | 7.22 | 7.22 | 60.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 1.9 | nM | 8.72 | Ability to induce human IL-6 assay in A549 lung carcinoma cell line. | 15115388 |
| Glucocorticoid receptor | IC50 | = | 9.0 | nM | 8.05 | Compound was tested for inhibitory activity towards human glucocorticoid recepto... | 15115388 |
| Mus musculus | EC50 | = | 60.1 | nM | 7.22 | Ability to induce mouse macrophage IL-6 assay in peritoneal exudate cells harves... | 15115388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115388 | 10.1021/jm030585i | Glucocorticoid receptor | 3 |
| 15115388 | 10.1021/jm030585i | Glutamine synthetase | 1 |
| 15115388 | 10.1021/jm030585i | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine