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Compound Detail

CHEMBL333586

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CCOCCCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)C(C(=O)NO)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333586
Phase Preclinical
Structure Type MOL
InChI Key QYFKTMNLZHLRIH-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
0.44
ALogP
8
HBA
2
HBD
134.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27N3O8S
MW 445.49
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

IC50 11 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 9.22 9.22 0.6 2
Collagenase 3
CHEMBL280
 IC50 9.15 9.15 0.7 2
Stromelysin-1
CHEMBL283
 IC50 8.28 8.28 5.3 3
Interstitial collagenase
CHEMBL332
 IC50 7.66 7.66 22.0 2
Matrilysin
CHEMBL4073
 IC50 6.32 6.32 483.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 0.6 nM 9.22 In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9) 10669564
Matrix metalloproteinase-9 IC50 = 0.6 nM 9.22 Inhibition of recombinant human MMP9 using Mca-Pro-Leu-Dpa-Ala-Arg-NH2 as substr... 32224379
Collagenase 3 IC50 = 0.7 nM 9.15 In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13) 10669564
Collagenase 3 IC50 = 0.7 nM 9.15 Inhibition of recombinant human MMP13 using Mca-Pro-Leu-Dpa-Ala-Arg-NH2 as subst... 32224379
Stromelysin-1 IC50 = 5.297 nM 8.28 Binding affinity towards matrix metalloprotease-3 11689071
Stromelysin-1 IC50 = 5.3 nM 8.28 In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3) 10669564
Stromelysin-1 IC50 = 5.3 nM 8.28 Inhibition of recombinant human MMP3 expressed in Escherichia coli BL21 (DE3) us... 32224379
Interstitial collagenase IC50 = 22.0 nM 7.66 In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1) 10669564
Interstitial collagenase IC50 = 22.0 nM 7.66 Inhibition of recombinant human MMP1 expressed in Escherichia coli BL21 (DE3) us... 32224379
Matrilysin IC50 = 483.0 nM 6.32 In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7) 10669564
Matrilysin IC50 = 483.0 nM 6.32 Inhibition of recombinant human MMP7 using Mca-Pro-Leu-Dpa-Ala-Arg-NH2 as substr... 32224379

Literature References

PubMed DOI Target Context # Activities
11689071 10.1021/jm010236t Stromelysin-1 1
10669564 10.1021/jm990366q Interstitial collagenase 1
10669564 10.1021/jm990366q Stromelysin-1 1
10669564 10.1021/jm990366q Matrilysin 1
10669564 10.1021/jm990366q Matrix metalloproteinase-9 1
10669564 10.1021/jm990366q Collagenase 3 1
32224379 10.1016/j.ejmech.2020.112260 Interstitial collagenase 1
32224379 10.1016/j.ejmech.2020.112260 Stromelysin-1 1
32224379 10.1016/j.ejmech.2020.112260 Matrilysin 1
32224379 10.1016/j.ejmech.2020.112260 Matrix metalloproteinase-9 1
32224379 10.1016/j.ejmech.2020.112260 Collagenase 3 1

Data from ChEMBL 36 via Core Engine