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Compound Detail

CHEMBL424130

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O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424130
Phase Preclinical
Structure Type MOL
InChI Key QMIAXILIKVOPKK-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
2.49
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14Cl2N2O5S
MW 417.27
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.82

Activity Summary

IC50 18 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 IC50 6.77 6.77 170.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.07 6.07 853.0 2
Matrix metalloproteinase-15
CHEMBL2963
 IC50 5.75 5.75 1789.0 2
Matrix metalloproteinase-16
CHEMBL2200
 IC50 5.74 5.74 1839.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.72 5.72 1882.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.34 5.34 4613.0 2
Matrix metalloproteinase-26
CHEMBL4707
 IC50 5.1 5.1 7903.0 2
Matrilysin
CHEMBL4073
 IC50 4.67 4.67 21379.6 3
Interstitial collagenase
CHEMBL332
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase IC50 = 170.0 nM 6.77 Inhibition of MMP-12 (unknown origin) expressed in Escherichia coli BL21(DE3) an... 35969157
Macrophage metalloelastase IC50 = 170.0 nM 6.77 Inhibition of matrix metalloprotease-12 (MMP-12) 14684295
72 kDa type IV collagenase IC50 = 853.0 nM 6.07 Inhibition of matrix metalloprotease-2 (MMP-2) 14684295
72 kDa type IV collagenase IC50 = 853.0 nM 6.07 Inhibition of MMP-2 (unknown origin) expressed in Escherichia coli BL21(DE3) and... 35969157
Matrix metalloproteinase-15 IC50 = 1789.0 nM 5.75 Inhibition of matrix metalloprotease-15 (MMP-15) 14684295
Matrix metalloproteinase-15 IC50 = 1789.0 nM 5.75 Inhibition of MMP-15 (unknown origin) expressed in Escherichia coli BL21(DE3) an... 35969157
Matrix metalloproteinase-16 IC50 = 1839.0 nM 5.74 Inhibition of matrix metalloprotease-16 (MMP-16) 14684295
Matrix metalloproteinase-16 IC50 = 1839.0 nM 5.74 Inhibition of MMP-16 (unknown origin) expressed in Escherichia coli BL21(DE3) an... 35969157
Matrix metalloproteinase-9 IC50 = 1882.0 nM 5.72 Inhibition of MMP-9 (unknown origin) expressed in Escherichia coli BL21(DE3) and... 35969157
Matrix metalloproteinase-9 IC50 = 1882.0 nM 5.72 Inhibition of matrix metalloprotease-9 (MMP-9) 14684295
Matrix metalloproteinase-14 IC50 = 4613.0 nM 5.34 Inhibition of matrix metalloprotease-14 (MMP-14) 14684295
Matrix metalloproteinase-14 IC50 = 4613.0 nM 5.34 Inhibition of MMP-14 (unknown origin) expressed in Escherichia coli BL21(DE3) an... 35969157
Matrix metalloproteinase-26 IC50 = 7903.0 nM 5.1 Inhibition of matrix metalloprotease-26 (MMP-26) 14684295
Matrix metalloproteinase-26 IC50 = 7903.0 nM 5.1 Inhibition of MMP-26 (unknown origin) expressed in Escherichia coli BL21(DE3) an... 35969157
Matrilysin IC50 = 21380.0 nM 4.67 Inhibition of matrix metalloprotease-7 (MMP-7) 14684295
Matrilysin IC50 = 21379.62 nM 4.67 Inhibition of MMP7 17275314
Matrilysin IC50 = 21380.0 nM 4.67 Inhibition of MMP-7 (unknown origin) expressed in Escherichia coli BL21(DE3) and... 35969157
Interstitial collagenase IC50 = 50000.0 nM 4.3 Inhibition of MMP-1 (unknown origin) expressed in Escherichia coli BL21(DE3) and... 35969157

Literature References

PubMed DOI Target Context # Activities
17275314 10.1016/j.bmc.2007.01.011 Matrilysin 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-26 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-16 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-15 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-14 1
35969157 10.1021/acs.jmedchem.1c01855 Macrophage metalloelastase 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-9 1
35969157 10.1021/acs.jmedchem.1c01855 Matrilysin 1
35969157 10.1021/acs.jmedchem.1c01855 72 kDa type IV collagenase 1
35969157 10.1021/acs.jmedchem.1c01855 Interstitial collagenase 1
14684295 10.1016/j.bmcl.2003.10.026 Interstitial collagenase 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-26 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-16 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-15 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-14 1
14684295 10.1016/j.bmcl.2003.10.026 Macrophage metalloelastase 1
14684295 10.1016/j.bmcl.2003.10.026 Matrix metalloproteinase-9 1
14684295 10.1016/j.bmcl.2003.10.026 Matrilysin 1
14684295 10.1016/j.bmcl.2003.10.026 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine