Compound Detail
CHEMBL4082554
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Cc1cc(COc2ccc(S(=O)(=O)N[C@H]3[C@@H](C(=O)NO)[C@@H]4C=C[C@H]3C4)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL4082554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZTBLRIKKGMVNJ-GCRLEYHISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.10
ALogP
6
HBA
3
HBD
117.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 10.0 | 10.0 | 0.1 | 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 | = | 0.1 | nM | 10.0 | Inhibition of recombinant TACE catalytic domain (unknown origin) using pro-TNFal... | 28122457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28122457 | 10.1021/acs.jmedchem.6b00935 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine