Compound Detail
CHEMBL491287
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C=CCONC(=O)[C@@H]1[C@@H](C)N(C(C)=O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL491287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDFFKEPNXVTRCY-DVECYGJZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
2.42
ALogP
6
HBA
1
HBD
105.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of TACE | 19095454 |
| Collagenase 3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MMP13 | 19095454 |
| Interstitial collagenase | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of MMP1 | 19095454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19095454 | 10.1016/j.bmc.2008.11.067 | Collagenase 3 | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine