Compound Detail
CHEMBL186500
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Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL186500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTAGRFZAWOLQHO-PZJWPPBQSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
2.12
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.6 | 8.21 | 2.5 | 2 |
| Aggrecanase CHEMBL3988627 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.7 | 6.46 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.9 | nM | 8.72 | Inhibitory concentration against TNF-alpha release in LPS treated whole blood | 15953722 |
| Unchecked | IC50 | = | 2.5 | nM | 8.6 | Inhibitory concentration against MMP-13 | 15953722 |
| Aggrecanase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of aggrecanase in primary porcine chondrocytes assessed as inhibition... | - |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibitory concentration against aggrecanase from porcine chondrocytes using [35... | 15953722 |
| Interstitial collagenase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of trypsin-activated recombinant human collagenase 1 preincubated wit... | - |
| Interstitial collagenase | IC50 | = | 600.0 | nM | 6.22 | Inhibitory concentration against MMP-1 | 15953722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15953722 | 10.1016/j.bmcl.2005.05.037 | Unchecked | 2 |
| 15953722 | 10.1016/j.bmcl.2005.05.037 | Interstitial collagenase | 1 |
| 15953722 | 10.1016/j.bmcl.2005.05.037 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine