Compound Detail
CHEMBL41821
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CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](OC)[C@@H]2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL41821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXWFYCXTAINJMY-BRSBDYLESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
0.50
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.94 | 7.94 | 11.5 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 7.01 | 7.01 | 98.2 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 6.26 | 6.26 | 552.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 0.84 | nM | 9.08 | Inhibition of recombinant human TNF-alpha converting enzyme | 15006405 |
| Stromelysin-1 | Ki | = | 11.5 | nM | 7.94 | Inhibition of recombinant human matrix metalloprotease-3 | 15006405 |
| Matrix metalloproteinase-9 | Ki | = | 98.2 | nM | 7.01 | Inhibition of recombinant human matrix metalloprotease-9 | 15006405 |
| Interstitial collagenase | Ki | = | 552.4 | nM | 6.26 | Inhibition of recombinant human matrix metalloprotease-1 | 15006405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006405 | 10.1016/j.bmcl.2003.12.091 | Interstitial collagenase | 1 |
| 15006405 | 10.1016/j.bmcl.2003.12.091 | Stromelysin-1 | 1 |
| 15006405 | 10.1016/j.bmcl.2003.12.091 | Matrix metalloproteinase-9 | 1 |
| 15006405 | 10.1016/j.bmcl.2003.12.091 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine