Compound Detail
CHEMBL1683456
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C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(C(F)(F)F)cc2C2CC2)CC1)N(O)C=O)c1ncc(F)cn1
Basic Information
| ChEMBL ID | CHEMBL1683456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUWMGZNULSXXSW-PPHZAIPVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
5.29
ALogP
6
HBA
1
HBD
103.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 9.03 | 9.03 | 0.9 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 0.94 | nM | 9.03 | Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in f... | 21300546 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 0.94 | nM | 9.03 | Immunoblotting: Protein concentrations were measured using the Micro BCA Protein... | - |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of TACE assessed as substrate cleavage by measuring increase in fluor... | 21300546 |
| Collagenase 3 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of recombinant human MMP13 assessed as substrate cleavage by measurin... | 21300546 |
| Matrix metalloproteinase-14 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of recombinant human MMP14 assessed as substrate cleavage by measurin... | 21300546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21300546 | 10.1016/j.bmcl.2011.01.036 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | Collagenase 3 | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | Matrix metalloproteinase-14 | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | Interstitial collagenase | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine