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Compound Detail

CHEMBL1683457

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Cc1ccc(C)c(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1683457
Phase Preclinical
Structure Type MOL
InChI Key NYJKRUFCTNREQN-LVXARBLLSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

520.7
MW (Da)
4.01
ALogP
6
HBA
1
HBD
103.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37FN4O4S
MW 520.67
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.75

Activity Summary

IC50 6 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
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.66 7.66 22.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.38 5.38 4200.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.38 5.38 4200.0 1
Collagenase 3
CHEMBL280
 IC50 4.64 4.64 23000.0 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... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 22.0 nM 7.66 Inhibition of TACE assessed as substrate cleavage by measuring increase in fluor... 21300546
Matrix metalloproteinase-14 IC50 = 4200.0 nM 5.38 Inhibition of recombinant human MMP14 assessed as substrate cleavage by measurin... 21300546
72 kDa type IV collagenase IC50 = 4200.0 nM 5.38 Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring... 21300546
Collagenase 3 IC50 = 23000.0 nM 4.64 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 Disintegrin and metalloproteinase domain-containing protein 17 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

Data from ChEMBL 36 via Core Engine