Compound Detail
CHEMBL1683451
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C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C=O)c1ncc(F)cn1
Basic Information
| ChEMBL ID | CHEMBL1683451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFXZHRNVMMQHOL-XDHUDOTRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
589.5
MW (Da)
4.29
ALogP
6
HBA
1
HBD
103.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 9.32 | 9.32 | 0.5 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.64 | 5.64 | 2300.0 | 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 | = | 0.48 | nM | 9.32 | Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in f... | 21300546 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 0.48 | nM | 9.32 | Immunoblotting: Protein concentrations were measured using the Micro BCA Protein... | - |
| Matrix metalloproteinase-14 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of recombinant human MMP14 assessed as substrate cleavage by measurin... | 21300546 |
| 72 kDa type IV collagenase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring... | 21300546 |
| Collagenase 3 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of recombinant human MMP13 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 | Matrix metalloproteinase-14 | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | 72 kDa type IV collagenase | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | Collagenase 3 | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | Interstitial collagenase | 1 |
| 21300546 | 10.1016/j.bmcl.2011.01.036 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine