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Compound Detail

CHEMBL1090647

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CC(=O)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090647
Phase Preclinical
Structure Type MOL
InChI Key RLHOCYLKSSHKMW-QGZVFWFLSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
1.03
ALogP
5
HBA
4
HBD
124.6
PSA (Ų)
0.40
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 C18H21N3O5S
MW 391.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

IC50 9 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 9.15 9.15 0.7 2
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.07 8.07 8.6 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 7.47 7.47 34.0 2
Interstitial collagenase
CHEMBL332
 IC50 6.71 6.71 196.0 2
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.7 nM 9.15 Inhibition of MMP2 by fluorometric assay 20180536
72 kDa type IV collagenase IC50 = 0.7 nM 9.15 Inhibition of recombinant human proMMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 30522899
Matrix metalloproteinase-9 IC50 = 8.6 nM 8.07 Inhibition of MMP9 by fluorometric assay 20180536
Matrix metalloproteinase-9 IC50 = 8.6 nM 8.07 Inhibition of recombinant human proMMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 30522899
Matrix metalloproteinase-14 IC50 = 34.0 nM 7.47 Inhibition of human recombinant MMP14 by fluorometric assay 20180536
Matrix metalloproteinase-14 IC50 = 34.0 nM 7.47 Inhibition of recombinant human MT1-MMP catalytic domain using Mca-Lys-Pro-Leu-G... 30522899
Interstitial collagenase IC50 = 196.0 nM 6.71 Inhibition of MMP1 by fluorometric assay 20180536
Interstitial collagenase IC50 = 196.0 nM 6.71 Inhibition of recombinant human pro-MMP1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-... 30522899
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 300.0 nM 6.52 Inhibition of human recombinant ADAM17 by fluorometric assay 20180536

Literature References

PubMed DOI Target Context # Activities
20180536 10.1021/jm901868z Disintegrin and metalloproteinase domain-containing protein 17 2
20180536 10.1021/jm901868z Interstitial collagenase 1
20180536 10.1021/jm901868z 72 kDa type IV collagenase 1
20180536 10.1021/jm901868z Matrix metalloproteinase-9 1
20180536 10.1021/jm901868z Matrix metalloproteinase-14 1
20180536 10.1021/jm901868z Disintegrin and metalloproteinase domain-containing protein 10 1
30522899 10.1016/j.bmc.2018.11.041 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

Data from ChEMBL 36 via Core Engine