Compound Detail
CHEMBL461221
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NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)cc2)C[C@@H]1C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL461221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKHGWMSYWJIRLD-LXFBAYGMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
4.02
ALogP
5
HBA
3
HBD
114.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 9.74 | 9.74 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 0.18 | nM | 9.74 | Inhibition of TACE catalytic domain by FRET assay | 19054672 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 0.18 | nM | 9.74 | Inhibition of human recombinant TACE | 18835710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19054672 | 10.1016/j.bmcl.2008.11.034 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18835710 | 10.1016/j.bmcl.2008.09.045 | Blood | 1 |
| 18835710 | 10.1016/j.bmcl.2008.09.045 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine