Compound Detail
CHEMBL4091879
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COC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)CC1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL4091879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXZCOCVCMACBLV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
1.79
ALogP
8
HBA
2
HBD
138.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.4 | 7.4 | 40.0 | 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 | = | 40.0 | nM | 7.4 | Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-... | 28274635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Liver | 1 |
Data from ChEMBL 36 via Core Engine