Compound Detail
CHEMBL3104658
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Basic Information
| ChEMBL ID | CHEMBL3104658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVXZPLQFCWCGBS-MDWZMJQESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
273.4
MW (Da)
2.89
ALogP
3
HBA
2
HBD
57.8
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human recombinant ADAMTS-5 using interglobular domain peptide of a... | 24316668 |
| 72 kDa type IV collagenase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human recombinant MMP-2 using Mca-ProLeuGlyLeuDpaAlaArg-NH2 as sub... | 24316668 |
| Matrix metalloproteinase-14 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of human recombinant MMP-14 using fluorescence peptide matrix as subs... | 24316668 |
| Stromelysin-1 | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of human recombinant MMP-3 using Mca-ArgProLysProValGlu-Nval-TrpArgLy... | 24316668 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of TACE (unknown origin) | 24316668 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human recombinant ADAMTS-4 using interglobular domain peptide of a... | 24316668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24316668 | 10.1016/j.ejmech.2013.10.075 | No relevant target | 1 |
| 24316668 | 10.1016/j.ejmech.2013.10.075 | ADMET | 1 |
| 24316668 | 10.1016/j.ejmech.2013.10.075 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 24316668 | 10.1016/j.ejmech.2013.10.075 | Matrix metalloproteinase-14 | 1 |
| 24316668 | 10.1016/j.ejmech.2013.10.075 | Stromelysin-1 | 1 |
| 24316668 | 10.1016/j.ejmech.2013.10.075 | 72 kDa type IV collagenase | 1 |
| 24316668 | 10.1016/j.ejmech.2013.10.075 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 24316668 | 10.1016/j.ejmech.2013.10.075 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
Data from ChEMBL 36 via Core Engine