Compound Detail
CHEMBL436277
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C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc4ccncc34)cc2)[C@H]1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL436277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQVOKPKZCNLEIK-JTHBVZDNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.22
ALogP
7
HBA
3
HBD
129.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.77 | 7.76 | 17.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.11 | 5.11 | 7800.0 | 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 | = | 2.5 | nM | 8.6 | Inhibitory concentration against TNF-alpha release in LPS treated whole blood | 15953722 |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Inhibitory concentration against aggrecanase from porcine chondrocytes using [35... | 15953722 |
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | Inhibitory concentration against MMP-13 | 15953722 |
| Interstitial collagenase | IC50 | = | 7800.0 | nM | 5.11 | 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