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Compound Detail

CHEMBL475540

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O=C(O)CCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475540
Phase Preclinical
Structure Type MOL
InChI Key IQGHPUPMOUUHPP-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
1.95
ALogP
4
HBA
3
HBD
120.8
PSA (Ų)
0.66
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 C17H17NO6S
MW 363.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

IC50 5 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 6.55 5.7067 280.0 3
Neutrophil collagenase
CHEMBL4588
 IC50 5.99 5.99 1024.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 280.0 nM 6.55 Inhibition of human recombinant MMP13 by fluorogenic substrate assay 18364257
Neutrophil collagenase IC50 = 1024.0 nM 5.99 Inhibition of human recombinant MMP8 by fluorogenic substrate assay 18364257
Collagenase 3 IC50 = 2100.0 nM 5.68 Inhibition of human recombinant MMP13 expressed in Escherichia coli 18358729
Collagenase 3 IC50 = 13000.0 nM 4.89 Inhibition of human recombinant MMP13 by HxBPyne probe-based competitive activit... 18364257
Matrix metalloproteinase-9 IC50 = 14000.0 nM 4.85 Inhibition of human recombinant MMP9 by fluorogenic substrate assay 18364257

Literature References

PubMed DOI Target Context # Activities
18358729 10.1016/j.bmc.2008.03.004 Collagenase 3 2
18364257 10.1016/j.bmc.2008.03.018 Collagenase 3 2
18364257 10.1016/j.bmc.2008.03.018 Neutrophil collagenase 2
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-9 1
18364257 10.1016/j.bmc.2008.03.018 A disintegrin and metalloproteinase with thrombospondin motifs 5 1
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-24 1
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-16 1
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-15 1
18364257 10.1016/j.bmc.2008.03.018 Matrix metalloproteinase-14 1
18364257 10.1016/j.bmc.2008.03.018 Stromelysin-3 1
18364257 10.1016/j.bmc.2008.03.018 Macrophage metalloelastase 1
18364257 10.1016/j.bmc.2008.03.018 Stromelysin-2 1
18364257 10.1016/j.bmc.2008.03.018 Stromelysin-1 1
18364257 10.1016/j.bmc.2008.03.018 72 kDa type IV collagenase 1
18358729 10.1016/j.bmc.2008.03.004 Interstitial collagenase 1
18358729 10.1016/j.bmc.2008.03.004 Macrophage metalloelastase 1
18358729 10.1016/j.bmc.2008.03.004 Matrix metalloproteinase-9 1
18358729 10.1016/j.bmc.2008.03.004 Neutrophil collagenase 1
18358729 10.1016/j.bmc.2008.03.004 Stromelysin-1 1
18358729 10.1016/j.bmc.2008.03.004 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine