Compound Detail
CHEMBL4065066
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Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2c(n1)CCCC2
Basic Information
| ChEMBL ID | CHEMBL4065066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYXHIXKXBZBOPL-DEOSSOPVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
2.49
ALogP
7
HBA
3
HBD
120.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.22 | 7.72 | 6.0 | 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 | = | 6.0 | nM | 8.22 | Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-... | 28274635 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha ... | 28274635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28274635 | 10.1016/j.bmcl.2017.02.035 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 28274635 | 10.1016/j.bmcl.2017.02.035 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine