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Compound Detail

CHEMBL94715

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CC#CCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94715
Phase Preclinical
Structure Type MOL
InChI Key XRLMAIWPTHLVKY-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
-0.13
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.39
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 C12H14N2O5S
MW 298.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.09

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 8.3 8.035 5.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.96 6.96 110.0 1
Collagenase 3
CHEMBL280
 IC50 6.73 6.73 185.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.12 6.0967 753.0 3
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.54 5.54 2900.0 1
Interstitial collagenase
CHEMBL332
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 5.0 nM 8.3 In vitro inhibition of tumor necrosis factor-alpha converting enzyme 12873518
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 17.0 nM 7.77 Inhibition of recombinant human ADAM-17 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-A... 24044434
72 kDa type IV collagenase IC50 = 110.0 nM 6.96 Inhibition of recombinant human MMP-2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 24044434
Collagenase 3 IC50 = 185.0 nM 6.73 In vitro inhibition of Matrix metalloprotein 13 12873518
Matrix metalloproteinase-9 IC50 = 753.0 nM 6.12 In vitro inhibition of Matrix metalloprotein-9 12873518
Matrix metalloproteinase-9 IC50 = 758.58 nM 6.12 Inhibition of MMP9 17275314
Matrix metalloproteinase-9 IC50 = 890.0 nM 6.05 Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 24044434
Matrix metalloproteinase-14 IC50 = 2900.0 nM 5.54 Inhibition of recombinant human MMP-14 catalytic domain using Mca-Lys-Pro-Leu-Gl... 24044434
Interstitial collagenase IC50 = 28000.0 nM 4.55 Inhibition of recombinant human MMP-1 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 24044434

Literature References

PubMed DOI Target Context # Activities
12873518 10.1016/s0960-894x(03)00514-6 Disintegrin and metalloproteinase domain-containing protein 17 1
12873518 10.1016/s0960-894x(03)00514-6 THP-1 1
12873518 10.1016/s0960-894x(03)00514-6 Interstitial collagenase 1
12873518 10.1016/s0960-894x(03)00514-6 Matrix metalloproteinase-9 1
12873518 10.1016/s0960-894x(03)00514-6 Collagenase 3 1
17275314 10.1016/j.bmc.2007.01.011 Matrix metalloproteinase-9 1
24044434 10.1021/jm4011753 Matrix metalloproteinase-9 1
24044434 10.1021/jm4011753 Matrix metalloproteinase-14 1
24044434 10.1021/jm4011753 72 kDa type IV collagenase 1
24044434 10.1021/jm4011753 Interstitial collagenase 1
24044434 10.1021/jm4011753 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine