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Compound Detail

CHEMBL561625

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CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561625
Phase Preclinical
Structure Type MOL
InChI Key PZJJOMPTIHBGHO-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.51
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N2O4S
MW 362.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.23

Activity Summary

IC50 14 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 8.03 7.72 9.4 2
72 kDa type IV collagenase
CHEMBL333
 IC50 7.92 7.92 12.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 7.47 7.47 34.0 2
Neutrophil collagenase
CHEMBL4588
 IC50 7.32 7.32 48.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.28 6.28 530.0 2
Stromelysin-1
CHEMBL283
 IC50 6.04 6.04 920.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.39 5.3433 4100.0 3
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 9.4 nM 8.03 Inhibition of MMP13-mediated collagen degradation by SDS-PAGE 19606871
72 kDa type IV collagenase IC50 = 12.0 nM 7.92 Inhibition of MMP2 19606871
72 kDa type IV collagenase IC50 = 12.0 nM 7.92 Inhibition of MMP2 by fluorometric assay 20180536
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
Collagenase 3 IC50 = 39.0 nM 7.41 Inhibition of MMP13 19606871
Neutrophil collagenase IC50 = 48.0 nM 7.32 Inhibition of MMP8 19606871
Matrix metalloproteinase-14 IC50 = 530.0 nM 6.28 Inhibition of human recombinant MMP14 19606871
Matrix metalloproteinase-14 IC50 = 530.0 nM 6.28 Inhibition of human recombinant MMP14 by fluorometric assay 20180536
Stromelysin-1 IC50 = 920.0 nM 6.04 Inhibition of MMP3 19606871
Interstitial collagenase IC50 = 4100.0 nM 5.39 Inhibition of MMP1-mediated collagen degradation by SDS-PAGE 19606871
Interstitial collagenase IC50 = 4800.0 nM 5.32 Inhibition of MMP1 19606871
Interstitial collagenase IC50 = 4800.0 nM 5.32 Inhibition of MMP1 by fluorometric assay 20180536
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 53000.0 nM 4.28 Inhibition of human recombinant ADAM17 by fluorometric assay 20180536

Literature References

PubMed DOI Target Context # Activities
19606871 10.1021/jm900261f Interstitial collagenase 2
19606871 10.1021/jm900261f Collagenase 3 2
20180536 10.1021/jm901868z Disintegrin and metalloproteinase domain-containing protein 17 2
19606871 10.1021/jm900261f 72 kDa type IV collagenase 1
19606871 10.1021/jm900261f Stromelysin-1 1
19606871 10.1021/jm900261f Neutrophil collagenase 1
19606871 10.1021/jm900261f Matrix metalloproteinase-9 1
19606871 10.1021/jm900261f Matrix metalloproteinase-14 1
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

Data from ChEMBL 36 via Core Engine