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Compound Detail

CHEMBL550148

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O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550148
Phase Preclinical
Structure Type MOL
InChI Key NKGRTRASISLCCZ-UHFFFAOYSA-N
11
Targets
20
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
1.14
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O4S
MW 306.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.09

Activity Summary

IC50 15 meas. best 8.7
Ki 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 Ki 8.7 8.7 2.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.7 8.7 2.0 2
Macrophage metalloelastase
CHEMBL4393
 Ki 8.7 8.7 2.0 1
Collagenase 3
CHEMBL280
 IC50 8.62 8.585 2.4 2
Neutrophil collagenase
CHEMBL4588
 IC50 8.15 8.15 7.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 8.05 8.05 9.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 7.47 7.47 34.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 7.16 7.16 70.0 2
Stromelysin-1
CHEMBL283
 IC50 6.5 6.5 320.0 1
Interstitial collagenase
CHEMBL332
 Ki 6.44 6.44 365.0 1
Interstitial collagenase
CHEMBL332
 IC50 6.21 6.1433 610.0 3
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.62 5.62 2400.0 1
Meprin A subunit beta
CHEMBL4105879
 IC50 5.42 5.42 3850.0 1
Matrilysin
CHEMBL4073
 Ki 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 2.0 nM 8.7 Inhibition of MMP2 by fluorometric assay 20180536
72 kDa type IV collagenase IC50 = 2.0 nM 8.7 Inhibition of MMP2 19606871
Macrophage metalloelastase Ki = 2.0 nM 8.7 Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH... 24900710
Collagenase 3 Ki = 2.0 nM 8.7 Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH... 24900710
Collagenase 3 IC50 = 2.4 nM 8.62 Inhibition of MMP13-mediated collagen degradation by SDS-PAGE 19606871
Collagenase 3 IC50 = 2.8 nM 8.55 Inhibition of MMP13 19606871
Neutrophil collagenase IC50 = 7.0 nM 8.15 Inhibition of MMP8 19606871
Neutrophil collagenase Ki = 9.0 nM 8.05 Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... 24900710
Matrix metalloproteinase-9 IC50 = 34.0 nM 7.47 Inhibition of MMP9 19606871
Matrix metalloproteinase-9 IC50 = 34.0 nM 7.47 Inhibition of MMP9 by fluorometric assay 20180536
Matrix metalloproteinase-14 IC50 = 70.0 nM 7.16 Inhibition of human recombinant MMP14 19606871
Matrix metalloproteinase-14 IC50 = 70.0 nM 7.16 Inhibition of human recombinant MMP14 by fluorometric assay 20180536
Stromelysin-1 IC50 = 320.0 nM 6.5 Inhibition of MMP3 19606871
Interstitial collagenase Ki = 365.0 nM 6.44 Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... 24900710
Interstitial collagenase IC50 = 610.0 nM 6.21 Inhibition of MMP1 19606871
Interstitial collagenase IC50 = 610.0 nM 6.21 Inhibition of MMP1 by fluorometric assay 20180536
Interstitial collagenase IC50 = 970.0 nM 6.01 Inhibition of MMP1-mediated collagen degradation by SDS-PAGE 19606871
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2400.0 nM 5.62 Inhibition of human recombinant ADAM17 by fluorometric assay 20180536
Meprin A subunit beta IC50 = 3850.0 nM 5.42 Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK... 28408220
Matrilysin Ki = 5000.0 nM 5.3 Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2... 24900710

Literature References

PubMed DOI Target Context # Activities
19606871 10.1021/jm900261f Collagenase 3 2
20180536 10.1021/jm901868z Disintegrin and metalloproteinase domain-containing protein 17 2
19606871 10.1021/jm900261f Interstitial collagenase 2
20180536 10.1021/jm901868z Matrix metalloproteinase-9 1
28408220 10.1016/j.bmcl.2017.04.012 Meprin A subunit beta 1
24900710 10.1021/ml300446a Neutrophil collagenase 1
24900710 10.1021/ml300446a Macrophage metalloelastase 1
24900710 10.1021/ml300446a Collagenase 3 1
24900710 10.1021/ml300446a Interstitial collagenase 1
24900710 10.1021/ml300446a Matrilysin 1
20180536 10.1021/jm901868z Matrix metalloproteinase-14 1
20180536 10.1021/jm901868z 72 kDa type IV collagenase 1
20180536 10.1021/jm901868z Interstitial collagenase 1
19606871 10.1021/jm900261f Matrix metalloproteinase-14 1
19606871 10.1021/jm900261f Matrix metalloproteinase-9 1
19606871 10.1021/jm900261f Neutrophil collagenase 1
19606871 10.1021/jm900261f Stromelysin-1 1
19606871 10.1021/jm900261f 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine