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Compound Detail

CHEMBL198778

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O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198778
Phase Preclinical
Structure Type MOL
InChI Key YJRJYIQWWPZSTM-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
1.26
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O5S
MW 322.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.12

Activity Summary

IC50 8 meas. best 10.4
Ki 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 10.4 10.4 0.0 1
Collagenase 3
CHEMBL280
 IC50 10.0 10.0 0.1 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 8.4 8.4 4.0 1
Interstitial collagenase
CHEMBL332
 IC50 7.66 6.9 22.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 6.48 6.48 330.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 6.24 6.24 580.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 Ki 6.08 6.08 840.0 1
Meprin A subunit beta
CHEMBL4105879
 IC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.04 nM 10.4 Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala... 23376997
Collagenase 3 IC50 = 0.1 nM 10.0 Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Al... 23376997
Matrix metalloproteinase-14 IC50 = 4.0 nM 8.4 Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gl... 23376997
Interstitial collagenase IC50 = 22.0 nM 7.66 Inhibitory concentration against (MMP-1) matrix metalloprotease-1 16220975
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 330.0 nM 6.48 Inhibition of human recombinant ADAMTS5 expressed in HEK293 cells using Abz-TESE... 23376997
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 580.0 nM 6.24 Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwL... 23376997
Interstitial collagenase IC50 = 720.0 nM 6.14 Inhibition of human recombinant MMP1 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala... 23376997
A disintegrin and metalloproteinase with thrombospondin motifs 5 Ki = 840.0 nM 6.08 Inhibition of human recombinant ADAMTS5 using bovine nasal cartilage aggrecan as... 23376997
Meprin A subunit beta IC50 = 18800.0 nM 4.73 Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK... 28408220

Literature References

PubMed DOI Target Context # Activities
23376997 10.1016/j.ejmech.2012.12.058 A disintegrin and metalloproteinase with thrombospondin motifs 5 4
16220975 10.1021/jm050196j Interstitial collagenase 1
23376997 10.1016/j.ejmech.2012.12.058 Matrix metalloproteinase-14 1
23376997 10.1016/j.ejmech.2012.12.058 Collagenase 3 1
23376997 10.1016/j.ejmech.2012.12.058 72 kDa type IV collagenase 1
23376997 10.1016/j.ejmech.2012.12.058 Interstitial collagenase 1
23376997 10.1016/j.ejmech.2012.12.058 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
28408220 10.1016/j.bmcl.2017.04.012 Meprin A subunit beta 1

Data from ChEMBL 36 via Core Engine