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Compound Detail

CHEMBL197842

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CCCCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197842
Phase Preclinical
Structure Type MOL
InChI Key WHHAEBOHMHRZGW-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
0.65
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.37
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 C12H18N2O5S
MW 302.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.23

Activity Summary

IC50 7 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 8.47 8.47 3.4 1
Collagenase 3
CHEMBL280
 IC50 8.15 8.15 7.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 7.15 7.15 71.0 1
Interstitial collagenase
CHEMBL332
 IC50 6.04 5.5 920.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 5.48 5.48 3300.0 1
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 3.4 nM 8.47 Inhibition of human recombinant MMP2 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala... 23376997
Collagenase 3 IC50 = 7.0 nM 8.15 Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Al... 23376997
Matrix metalloproteinase-14 IC50 = 71.0 nM 7.15 Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gl... 23376997
Interstitial collagenase IC50 = 920.0 nM 6.04 Inhibitory concentration against (MMP-1) matrix metalloprotease-1 16220975
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 3300.0 nM 5.48 Inhibition of human recombinant ADAMTS4 expressed in HEk293 cells using FAM-AEwL... 23376997
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 3400.0 nM 5.47 Inhibition of human recombinant ADAMTS5 expressed in HEK293 cells using Abz-TESE... 23376997
Interstitial collagenase IC50 = 11000.0 nM 4.96 Inhibition of human recombinant MMP1 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala... 23376997

Literature References

PubMed DOI Target Context # Activities
16220975 10.1021/jm050196j Interstitial collagenase 1
23376997 10.1016/j.ejmech.2012.12.058 Matrix metalloproteinase-14 1
23376997 10.1016/j.ejmech.2012.12.058 Collagenase 3 1
23376997 10.1016/j.ejmech.2012.12.058 72 kDa type IV collagenase 1
23376997 10.1016/j.ejmech.2012.12.058 Interstitial collagenase 1
23376997 10.1016/j.ejmech.2012.12.058 A disintegrin and metalloproteinase with thrombospondin motifs 4 1
23376997 10.1016/j.ejmech.2012.12.058 A disintegrin and metalloproteinase with thrombospondin motifs 5 1

Data from ChEMBL 36 via Core Engine