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Compound Detail

CHEMBL3617407

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COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617407
Phase Preclinical
Structure Type MOL
InChI Key WQCXDERWRJMJQA-RUZDIDTESA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

567.6
MW (Da)
3.25
ALogP
8
HBA
2
HBD
142.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N3O8S
MW 567.62
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.69

Activity Summary

IC50 10 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 9.72 9.72 0.2 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 9.37 9.37 0.4 2
72 kDa type IV collagenase
CHEMBL333
 IC50 9.17 9.17 0.7 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 8.41 8.41 3.9 2
Stromelysin-1
CHEMBL283
 IC50 6.98 6.98 105.0 1
Interstitial collagenase
CHEMBL332
 IC50 6.77 6.735 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.19 nM 9.72 Inhibition of recombinant human activated-MMP13 using Mca-Lys-Pro-Leu-Gly-Leu-Da... 26263024
Matrix metalloproteinase-9 IC50 = 0.43 nM 9.37 Inhibition of recombinant human activated-MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... 26263024
Matrix metalloproteinase-9 IC50 = 0.43 nM 9.37 Inhibition of recombinant human proMMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 30522899
72 kDa type IV collagenase IC50 = 0.67 nM 9.17 Inhibition of recombinant human activated-MMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... 26263024
72 kDa type IV collagenase IC50 = 0.67 nM 9.17 Inhibition of recombinant human proMMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 30522899
Matrix metalloproteinase-14 IC50 = 3.9 nM 8.41 Inhibition of recombinant human catalytic domain MMP14 using Mca-Lys-Pro-Leu-Gly... 26263024
Matrix metalloproteinase-14 IC50 = 3.9 nM 8.41 Inhibition of recombinant human MT1-MMP catalytic domain using Mca-Lys-Pro-Leu-G... 30522899
Stromelysin-1 IC50 = 105.0 nM 6.98 Inhibition of recombinant human activated-MMP3 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... 26263024
Interstitial collagenase IC50 = 170.0 nM 6.77 Inhibition of recombinant human pro-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-... 30522899
Interstitial collagenase IC50 = 200.0 nM 6.7 Inhibition of recombinant human activated-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap... 26263024

Literature References

PubMed DOI Target Context # Activities
26263024 10.1021/acs.jmedchem.5b00367 HUVEC 11
30522899 10.1016/j.bmc.2018.11.041 Matrix metalloproteinase-14 8
26263024 10.1021/acs.jmedchem.5b00367 Matrix metalloproteinase-9 6
26263024 10.1021/acs.jmedchem.5b00367 72 kDa type IV collagenase 5
26263024 10.1021/acs.jmedchem.5b00367 Mus musculus 3
26263024 10.1021/acs.jmedchem.5b00367 Interstitial collagenase 1
26263024 10.1021/acs.jmedchem.5b00367 Stromelysin-1 1
26263024 10.1021/acs.jmedchem.5b00367 Collagenase 3 1
26263024 10.1021/acs.jmedchem.5b00367 Matrix metalloproteinase-14 1
30522899 10.1016/j.bmc.2018.11.041 Matrix metalloproteinase-9 1
30522899 10.1016/j.bmc.2018.11.041 72 kDa type IV collagenase 1
30522899 10.1016/j.bmc.2018.11.041 Interstitial collagenase 1
30522899 10.1016/j.bmc.2018.11.041 HT-1080 1

Data from ChEMBL 36 via Core Engine