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Compound Detail

CHEMBL377317

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CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccncc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377317
Phase Preclinical
Structure Type MOL
InChI Key SFHMNFHDIRPFKM-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
1.69
ALogP
7
HBA
2
HBD
125.9
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 C23H25N3O6S
MW 471.54
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.02

Activity Summary

IC50 14 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.68 8.635 2.1 2
Collagenase 3
CHEMBL280
 IC50 7.68 7.675 21.0 2
RAW264.7
CHEMBL612557
 IC50 7.52 7.52 30.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 7.34 7.34 46.0 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.72 6.72 191.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.26 6.245 553.0 2
Homo sapiens
CHEMBL372
 IC50 5.89 5.89 1300.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.52 5.52 3010.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2.1 nM 8.68 Inhibition of TACE by FRET assay 16723229
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 2.6 nM 8.59 Inhibition of TACE 17064892
Collagenase 3 IC50 = 21.0 nM 7.68 Inhibition of MMP13 16723229
Collagenase 3 IC50 = 21.5 nM 7.67 Inhibition of MMP13 17064892
RAW264.7 IC50 = 30.0 nM 7.52 Inhibition of LPS-stimulated TNFalpha production in RAW cells 16723229
72 kDa type IV collagenase IC50 = 46.0 nM 7.34 Inhibition of MMP2 16723229
72 kDa type IV collagenase IC50 = 46.0 nM 7.34 Inhibition of MMP2 17064892
Matrix metalloproteinase-9 IC50 = 191.0 nM 6.72 Inhibition of MMP9 16723229
Matrix metalloproteinase-9 IC50 = 191.0 nM 6.72 Inhibition of MMP9 17064892
Matrix metalloproteinase-14 IC50 = 553.0 nM 6.26 Inhibition of MMP14 16723229
Matrix metalloproteinase-14 IC50 = 583.0 nM 6.23 Inhibition of MMP14 17064892
Homo sapiens IC50 = 1300.0 nM 5.89 Inhibition of LPS-stimulated TNFalpha production in human whole blood 16723229
Interstitial collagenase IC50 = 3010.0 nM 5.52 Inhibition of MMP1 16723229
Interstitial collagenase IC50 = 3010.0 nM 5.52 Inhibition of MMP1 17064892

Literature References

PubMed DOI Target Context # Activities
16723229 10.1016/j.bmcl.2006.05.026 RAW264.7 1
16723229 10.1016/j.bmcl.2006.05.026 Homo sapiens 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
17064892 10.1016/j.bmcl.2006.10.004 Collagenase 3 1
17064892 10.1016/j.bmcl.2006.10.004 Disintegrin and metalloproteinase domain-containing protein 17 1
17064892 10.1016/j.bmcl.2006.10.004 Interstitial collagenase 1
17064892 10.1016/j.bmcl.2006.10.004 72 kDa type IV collagenase 1
17064892 10.1016/j.bmcl.2006.10.004 Matrix metalloproteinase-9 1
17064892 10.1016/j.bmcl.2006.10.004 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine