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Compound Detail

CHEMBL181365

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CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)CCC)CC2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181365
Phase Preclinical
Structure Type MOL
InChI Key LVVFBDASYOIWFN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
0.40
ALogP
7
HBA
2
HBD
133.3
PSA (Ų)
0.32
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 C19H27N3O7S2
MW 473.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.52 7.52 30.0 1
Collagenase 3
CHEMBL280
 IC50 6.85 6.85 140.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.95 5.95 1136.0 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 = 30.0 nM 7.52 Inhibitory concentration against TNF-alpha converting enzyme at 1 uM 15745814
Collagenase 3 IC50 = 140.0 nM 6.85 Inhibitory concentration against Matrix metalloprotease-13 at 1 uM 15745814
Interstitial collagenase IC50 = 1136.0 nM 5.95 Inhibitory concentration against matrix metalloprotease-1 at 1 uM 15745814

Literature References

PubMed DOI Target Context # Activities
15745814 10.1016/j.bmcl.2005.01.053 Interstitial collagenase 1
15745814 10.1016/j.bmcl.2005.01.053 Collagenase 3 1
15745814 10.1016/j.bmcl.2005.01.053 Disintegrin and metalloproteinase domain-containing protein 17 1
15745814 10.1016/j.bmcl.2005.01.053 THP-1 1
15745814 10.1016/j.bmcl.2005.01.053 Mus musculus 1

Data from ChEMBL 36 via Core Engine