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Compound Detail

CHEMBL183995

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C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183995
Phase Preclinical
Structure Type MOL
InChI Key KPWHSOUKRWDBAT-AZUAARDMSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
1.81
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.47
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 C20H23FN2O6S
MW 438.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 9 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.43 7.675 3.7 4
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.14 8.14 7.2 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL2523
 IC50 7.85 7.85 14.0 2
Interstitial collagenase
CHEMBL332
 IC50 6.38 6.38 420.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.7 nM 8.43 Inhibitory concentration against MMP-13 15953722
Unchecked IC50 = 3.7 nM 8.43 Inhibitory concentration against MMP-13 15953722
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 7.2 nM 8.14 Inhibitory concentration against TNF-alpha release in LPS treated whole blood 15953722
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 14.0 nM 7.85 Inhibitory concentration against rat TACE 15953722
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 14.0 nM 7.85 Inhibitory concentration against rat TACE 15953722
Unchecked IC50 = 120.0 nM 6.92 Inhibitory concentration against aggrecanase from porcine chondrocytes using [35... 15953722
Unchecked IC50 = 120.0 nM 6.92 Inhibitory concentration against aggrecanase from porcine chondrocytes using [35... 15953722
Interstitial collagenase IC50 = 420.0 nM 6.38 Inhibitory concentration against MMP-1 15953722
Interstitial collagenase IC50 = 420.0 nM 6.38 Inhibitory concentration against MMP-1 15953722

Literature References

PubMed DOI Target Context # Activities
15953722 10.1016/j.bmcl.2005.05.037 Unchecked 4
15953722 10.1016/j.bmcl.2005.05.037 Disintegrin and metalloproteinase domain-containing protein 17 3
15953722 10.1016/j.bmcl.2005.05.037 Interstitial collagenase 2

Data from ChEMBL 36 via Core Engine