Compound Detail
CHEMBL506241
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CCC(C)(C)NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL506241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUPCQXWNMCICLN-XYWKZLDCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
3.82
ALogP
6
HBA
3
HBD
112.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.27
IC50 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | EC50 | 7.27 | 7.27 | 53.3 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.26 | 7.26 | 55.1 | 1 |
| Tyrosine aminotransferase CHEMBL5947 | EC50 | 6.15 | 6.15 | 705.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | EC50 | = | 53.3 | nM | 7.27 | Inhibition of glucocorticoid-mediated human MMP1 expression in PMA stimulated A5... | 18691892 |
| Glucocorticoid receptor | IC50 | = | 55.1 | nM | 7.26 | Inhibition of human glucocorticoid receptor | 18691892 |
| Tyrosine aminotransferase | EC50 | = | 705.0 | nM | 6.15 | Transactivation activity of tyrosine amino transferase in rat H4 cells | 18691892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18691892 | 10.1016/j.bmc.2008.07.037 | Interstitial collagenase | 2 |
| 18691892 | 10.1016/j.bmc.2008.07.037 | Tyrosine aminotransferase | 2 |
| 18691892 | 10.1016/j.bmc.2008.07.037 | Unchecked | 1 |
| 18691892 | 10.1016/j.bmc.2008.07.037 | Glucocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine