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Compound Detail

CHEMBL183924

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CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CO)cc3N(C(C)=O)CC2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183924
Phase Preclinical
Structure Type MOL
InChI Key JQGYJNKTRDAQCV-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
1.01
ALogP
7
HBA
3
HBD
136.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O7S
MW 487.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

IC50 5 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.92 7.92 12.0 2
Collagenase 3
CHEMBL280
 IC50 7.7 7.7 20.0 2
Interstitial collagenase
CHEMBL332
 IC50 6.3 6.3 500.0 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 = 12.0 nM 7.92 Inhibitory activity against Tumor necrosis factor alpha converting enzyme 15261259
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 12.0 nM 7.92 Inhibition of TACE 19095454
Collagenase 3 IC50 = 20.0 nM 7.7 In vitro inhibitory activity against matrix metalloprotease-13 15261259
Collagenase 3 IC50 = 20.0 nM 7.7 Inhibition of MMP13 19095454
Interstitial collagenase IC50 = 500.0 nM 6.3 In vitro inhibitory activity against matrix metalloprotease-1 15261259

Literature References

PubMed DOI Target Context # Activities
15261259 10.1016/j.bmcl.2004.06.031 Disintegrin and metalloproteinase domain-containing protein 17 1
15261259 10.1016/j.bmcl.2004.06.031 Interstitial collagenase 1
15261259 10.1016/j.bmcl.2004.06.031 Collagenase 3 1
15261259 10.1016/j.bmcl.2004.06.031 NON-PROTEIN TARGET 1
19095454 10.1016/j.bmc.2008.11.067 Disintegrin and metalloproteinase domain-containing protein 17 1
19095454 10.1016/j.bmc.2008.11.067 Collagenase 3 1
19095454 10.1016/j.bmc.2008.11.067 Unchecked 1

Data from ChEMBL 36 via Core Engine