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Compound Detail

CHEMBL1090284

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COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090284
Phase Preclinical
Structure Type MOL
InChI Key KLOYCYLPVRADHA-OAHLLOKOSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
1.87
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26N2O5S
MW 358.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.87

Activity Summary

IC50 9 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.14 8.14 7.2 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 7.8 7.8 16.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 7.54 7.54 29.0 2
Interstitial collagenase
CHEMBL332
 IC50 7.25 7.25 56.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.96 5.96 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 7.2 nM 8.14 Inhibition of MMP9 by fluorometric assay 20180536
Matrix metalloproteinase-9 IC50 = 7.2 nM 8.14 Inhibition of recombinant human MMP9 after 2 hrs using FS-6 as substrate by fluo... 26638045
Matrix metalloproteinase-14 IC50 = 16.0 nM 7.8 Inhibition of human recombinant MMP14 by fluorometric assay 20180536
72 kDa type IV collagenase IC50 = 29.0 nM 7.54 Inhibition of MMP2 by fluorometric assay 20180536
72 kDa type IV collagenase IC50 = 29.0 nM 7.54 Inhibition of recombinant human MMP2 after 2 hrs using FS-6 as substrate by fluo... 26638045
Interstitial collagenase IC50 = 56.0 nM 7.25 Inhibition of MMP1 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1100.0 nM 5.96 Inhibition of human recombinant ADAM17 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1100.0 nM 5.96 Inhibition of recombinant human ADAM17 after 30 mins using FS-6 as substrate by ... 26638045

Literature References

PubMed DOI Target Context # Activities
20180536 10.1021/jm901868z Disintegrin and metalloproteinase domain-containing protein 17 2
26638045 10.1016/j.ejmech.2015.11.019 Elastase 2
26638045 10.1016/j.ejmech.2015.11.019 Thermolysin 2
20180536 10.1021/jm901868z Interstitial collagenase 1
20180536 10.1021/jm901868z 72 kDa type IV collagenase 1
20180536 10.1021/jm901868z Matrix metalloproteinase-9 1
20180536 10.1021/jm901868z Matrix metalloproteinase-14 1
26638045 10.1016/j.ejmech.2015.11.019 Matrix metalloproteinase-9 1
26638045 10.1016/j.ejmech.2015.11.019 72 kDa type IV collagenase 1
26638045 10.1016/j.ejmech.2015.11.019 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine