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Compound Detail

CHEMBL387079

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CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387079
Phase Preclinical
Structure Type MOL
InChI Key XIQNNSMTTLQUTR-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
2.05
ALogP
7
HBA
2
HBD
108.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O5S
MW 457.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

IC50 12 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 8.68 2.1 2
72 kDa type IV collagenase
CHEMBL333
 IC50 7.11 7.11 77.0 2
RAW264.7
CHEMBL612557
 IC50 6.96 6.96 110.0 1
Collagenase 3
CHEMBL280
 IC50 6.94 6.94 114.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.11 6.11 784.0 2
Homo sapiens
CHEMBL372
 IC50 5.57 5.57 2700.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.14 5.14 7250.0 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 = 2.1 nM 8.68 Inhibition of TACE 17064892
72 kDa type IV collagenase IC50 = 77.0 nM 7.11 Inhibition of MMP2 16723229
72 kDa type IV collagenase IC50 = 77.0 nM 7.11 Inhibition of MMP2 17064892
RAW264.7 IC50 = 110.0 nM 6.96 Inhibition of LPS-stimulated TNFalpha production in RAW cells 16723229
Collagenase 3 IC50 = 114.0 nM 6.94 Inhibition of MMP13 16723229
Collagenase 3 IC50 = 114.0 nM 6.94 Inhibition of MMP13 17064892
Matrix metalloproteinase-14 IC50 = 784.0 nM 6.11 Inhibition of MMP14 16723229
Matrix metalloproteinase-14 IC50 = 784.0 nM 6.11 Inhibition of MMP14 17064892
Homo sapiens IC50 = 2700.0 nM 5.57 Inhibition of LPS-stimulated TNFalpha production in human whole blood 16723229
Interstitial collagenase IC50 = 7250.0 nM 5.14 Inhibition of MMP1 16723229
Interstitial collagenase IC50 = 7250.0 nM 5.14 Inhibition of MMP1 17064892

Literature References

PubMed DOI Target Context # Activities
16723229 10.1016/j.bmcl.2006.05.026 Unchecked 2
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 72 kDa type IV collagenase 1
16723229 10.1016/j.bmcl.2006.05.026 Disintegrin and metalloproteinase domain-containing protein 17 1
16723229 10.1016/j.bmcl.2006.05.026 Interstitial collagenase 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 Collagenase 3 1
17064892 10.1016/j.bmcl.2006.10.004 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine