Compound Detail
CHEMBL311034
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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL311034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMWKGVHGBOZNCF-GPXOXTDOSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
5.63
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.19
IC50 3 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.19 | 7.9267 | 6.5 | 3 |
| Mus musculus CHEMBL375 | EC50 | 8.19 | 8.19 | 6.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.98 | 7.98 | 10.4 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.7 | 7.695 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | EC50 | = | 6.5 | nM | 8.19 | Ability to induce mouse macrophage IL-6 assay in peritoneal exudate cells harves... | 15115388 |
| Glucocorticoid receptor | EC50 | = | 6.5 | nM | 8.19 | Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate ce... | 17467988 |
| Unchecked | IC50 | = | 10.4 | nM | 7.98 | Displacement of [3H]dexamethasone from human glucocorticoid receptor alpha | 17467988 |
| Glucocorticoid receptor | EC50 | = | 15.5 | nM | 7.81 | Ability to induce human IL-6 assay in A549 lung carcinoma cell line. | 15115388 |
| Glucocorticoid receptor | EC50 | = | 16.5 | nM | 7.78 | Activity at human glucocorticoid receptor in human A549 cells assessed as repres... | 17467988 |
| Glucocorticoid receptor | IC50 | = | 20.0 | nM | 7.7 | Binding affinity for human glucocorticoid receptor | 15115388 |
| Glucocorticoid receptor | IC50 | = | 20.4 | nM | 7.69 | Compound was tested for inhibitory activity towards human glucocorticoid recepto... | 15115388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17467988 | 10.1016/j.bmcl.2007.03.103 | Glucocorticoid receptor | 8 |
| 15115388 | 10.1021/jm030585i | Glucocorticoid receptor | 4 |
| 15115388 | 10.1021/jm030585i | Glutamine synthetase | 1 |
| 15115388 | 10.1021/jm030585i | Mus musculus | 1 |
| 15115388 | 10.1021/jm030585i | Progesterone receptor | 1 |
| 15115388 | 10.1021/jm030585i | Mineralocorticoid receptor | 1 |
| 15115388 | 10.1021/jm030585i | Androgen receptor | 1 |
| 15115388 | 10.1021/jm030585i | Estrogen receptor | 1 |
| 17467988 | 10.1016/j.bmcl.2007.03.103 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine