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Compound Detail

CHEMBL342210

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COc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342210
Phase Preclinical
Structure Type MOL
InChI Key CQRAUIRVDKNRIO-ZDUSSCGKSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
0.16
ALogP
7
HBA
2
HBD
130.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N2O7S2
MW 406.48
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.05

Activity Summary

IC50 15 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interstitial collagenase
CHEMBL332
 IC50 8.72 8.72 1.9 2
Collagenase 3
CHEMBL280
 IC50 8.68 8.68 2.1 2
Neutrophil collagenase
CHEMBL4588
 IC50 8.62 8.62 2.4 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.44 8.44 3.6 2
Stromelysin-1
CHEMBL283
 IC50 8.16 8.16 6.9 3
72 kDa type IV collagenase
CHEMBL333
 IC50 8.11 8.11 7.8 2
Matrilysin
CHEMBL4073
 IC50 7.39 7.39 41.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase IC50 = 1.9 nM 8.72 In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprot... 10579818
Interstitial collagenase IC50 = 1.9 nM 8.72 Inhibition of human interstitial recombinant N-terminal MMP1 expressed in Escher... 28850227
Collagenase 3 IC50 = 2.1 nM 8.68 In vitro inhibitory activity against collagenase-3 (matrix metalloprotease-13). 10579818
Collagenase 3 IC50 = 2.1 nM 8.68 Inhibition of MMP13 (unknown origin) expressed in Escherichia coli BL21(DE3) usi... 28850227
Neutrophil collagenase IC50 = 2.4 nM 8.62 Inhibition of neutrophil collagenase (Matrix metalloprotease-8) 10579818
Neutrophil collagenase IC50 = 2.4 nM 8.62 Inhibition of MMP8 (unknown origin) expressed in Escherichia coli BL21(DE3) usin... 28850227
Matrix metalloproteinase-9 IC50 = 3.6 nM 8.44 Inhibition of gelatinase-B (Matrix metalloprotease-9) 10579818
Matrix metalloproteinase-9 IC50 = 3.6 nM 8.44 Inhibition of MMP9 (unknown origin) expressed in Escherichia coli BL21(DE3) usin... 28850227
Stromelysin-1 IC50 = 6.9 nM 8.16 In vitro inhibitory activity against matrix metalloprotease-3. 10579818
Stromelysin-1 IC50 = 6.918 nM 8.16 Inhibition of MMP3 17275314
Stromelysin-1 IC50 = 6.9 nM 8.16 Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Esc... 28850227
72 kDa type IV collagenase IC50 = 7.8 nM 8.11 In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2). 10579818
72 kDa type IV collagenase IC50 = 7.8 nM 8.11 Inhibition of MMP2 (unknown origin) expressed in Escherichia coli BL21(DE3) usin... 28850227
Matrilysin IC50 = 41.0 nM 7.39 In vitro inhibitory activity against matrilysin (matrix metalloprotease-7). 10579818
Matrilysin IC50 = 41.0 nM 7.39 Inhibition of MMP7 (unknown origin) expressed in Escherichia coli BL21(DE3) usin... 28850227

Literature References

PubMed DOI Target Context # Activities
10579818 10.1021/jm990330y Interstitial collagenase 1
10579818 10.1021/jm990330y 72 kDa type IV collagenase 1
10579818 10.1021/jm990330y Stromelysin-1 1
10579818 10.1021/jm990330y Matrilysin 1
10579818 10.1021/jm990330y Neutrophil collagenase 1
10579818 10.1021/jm990330y Matrix metalloproteinase-9 1
10579818 10.1021/jm990330y Collagenase 3 1
17275314 10.1016/j.bmc.2007.01.011 Stromelysin-1 1
28850227 10.1021/acs.jmedchem.7b00315 Matrix metalloproteinase-9 1
28850227 10.1021/acs.jmedchem.7b00315 Matrilysin 1
28850227 10.1021/acs.jmedchem.7b00315 Stromelysin-1 1
28850227 10.1021/acs.jmedchem.7b00315 Interstitial collagenase 1
28850227 10.1021/acs.jmedchem.7b00315 Neutrophil collagenase 1
28850227 10.1021/acs.jmedchem.7b00315 Collagenase 3 1
28850227 10.1021/acs.jmedchem.7b00315 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine