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Compound Detail

CHEMBL212481

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CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212481
Phase Preclinical
Structure Type MOL
InChI Key HNEDFPGSHTUVKZ-UHFFFAOYSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
2.29
ALogP
6
HBA
2
HBD
113.0
PSA (Ų)
0.36
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 C24H26N2O6S
MW 470.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.91

Activity Summary

IC50 13 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 9.0 9.0 1.0 2
Collagenase 3
CHEMBL280
 IC50 7.23 7.195 59.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 7.21 7.21 62.0 2
RAW264.7
CHEMBL612557
 IC50 6.4 6.4 400.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.34 6.34 454.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.31 6.31 489.0 1
Homo sapiens
CHEMBL372
 IC50 5.6 5.6 2500.0 1
Blood
CHEMBL613416
 IC50 5.6 5.6 2500.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.52 5.52 3040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1.0 nM 9.0 Inhibition of TACE by FRET assay 16723229
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 1.0 nM 9.0 Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay 19464885
Collagenase 3 IC50 = 59.0 nM 7.23 inhibition of human recombinant MMP13 catalytic domain 19464885
72 kDa type IV collagenase IC50 = 62.0 nM 7.21 Inhibition of MMP2 16723229
72 kDa type IV collagenase IC50 = 62.0 nM 7.21 inhibition of human recombinant MMP2 catalytic domain 19464885
Collagenase 3 IC50 = 69.0 nM 7.16 Inhibition of MMP13 16723229
RAW264.7 IC50 = 400.0 nM 6.4 Inhibition of LPS-stimulated TNFalpha production in RAW cells 16723229
RAW264.7 IC50 = 400.0 nM 6.4 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 19464885
Matrix metalloproteinase-9 IC50 = 454.0 nM 6.34 Inhibition of MMP9 16723229
Matrix metalloproteinase-14 IC50 = 489.0 nM 6.31 Inhibition of MMP14 16723229
Homo sapiens IC50 = 2500.0 nM 5.6 Inhibition of LPS-stimulated TNFalpha production in human whole blood 16723229
Blood IC50 = 2500.0 nM 5.6 Inhibition of LPS-induced TNFalpha production in human whole blood preincubated ... 19464885
Interstitial collagenase IC50 = 3040.0 nM 5.52 Inhibition of MMP1 16723229

Literature References

PubMed DOI Target Context # Activities
16723229 10.1016/j.bmcl.2006.05.026 Homo sapiens 1
16723229 10.1016/j.bmcl.2006.05.026 RAW264.7 1
16723229 10.1016/j.bmcl.2006.05.026 Matrix metalloproteinase-14 1
16723229 10.1016/j.bmcl.2006.05.026 Collagenase 3 1
16723229 10.1016/j.bmcl.2006.05.026 Matrix metalloproteinase-9 1
16723229 10.1016/j.bmcl.2006.05.026 72 kDa type IV collagenase 1
16723229 10.1016/j.bmcl.2006.05.026 Interstitial collagenase 1
16723229 10.1016/j.bmcl.2006.05.026 Disintegrin and metalloproteinase domain-containing protein 17 1
19464885 10.1016/j.bmcl.2009.05.020 Disintegrin and metalloproteinase domain-containing protein 17 1
19464885 10.1016/j.bmcl.2009.05.020 72 kDa type IV collagenase 1
19464885 10.1016/j.bmcl.2009.05.020 Collagenase 3 1
19464885 10.1016/j.bmcl.2009.05.020 RAW264.7 1
19464885 10.1016/j.bmcl.2009.05.020 Blood 1

Data from ChEMBL 36 via Core Engine