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Compound Detail

CHEMBL5283335

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O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)c1cccc(C(=O)NCCC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283335
Phase Preclinical
Structure Type MOL
InChI Key LJOOWNHZCTUDSG-XRSDMRJBSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

1232.6
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H44Br4N6O12S2
MW 1232.62

Activity Summary

IC50 8 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.62 7.62 24.0 1
Macrophage metalloelastase
CHEMBL4393
 IC50 7.39 7.39 41.0 1
Disintegrin and metalloproteinase domain-containing protein 8
CHEMBL5665
 IC50 7.14 6.8 73.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 5.52 5.52 3000.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 5.06 5.06 8800.0 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 5.0 5.0 10000.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.3 4.3 50000.0 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 = 24.0 nM 7.62 Inhibition of recombinant ADAM17 (unknown origin) using PepDAB13 as substrate pr... 35111280
Macrophage metalloelastase IC50 = 41.0 nM 7.39 Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala... 35111280
Disintegrin and metalloproteinase domain-containing protein 8 IC50 = 73.0 nM 7.14 Inhibition of human recombinant ADAM8 using PepDAB13 as substrate preincubated w... 35111280
Disintegrin and metalloproteinase domain-containing protein 8 IC50 = 350.0 nM 6.46 Inhibition of ADAM8 (unknown origin) expressed in HEK293 cells assessed as inhib... 35111280
72 kDa type IV collagenase IC50 = 3000.0 nM 5.52 Inhibition of human recombinant MMP-2 expressed in mouse cells using Mca-Lys-Pro... 35111280
Matrix metalloproteinase-9 IC50 = 8800.0 nM 5.06 Inhibition of human recombinant MMP-9 expressed in CHO cells using Mca-Lys-Pro-L... 35111280
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 10000.0 nM 5.0 Inhibition of human recombinant ADAM10 expressed in baculovorus-infected Sf21 ce... 35111280
Matrix metalloproteinase-14 IC50 = 50000.0 nM 4.3 Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro-Leu-Gly... 35111280

Literature References

PubMed DOI Target Context # Activities
35111280 10.1021/acsmedchemlett.1c00411 Disintegrin and metalloproteinase domain-containing protein 8 4
35111280 10.1021/acsmedchemlett.1c00411 Disintegrin and metalloproteinase domain-containing protein 17 1
35111280 10.1021/acsmedchemlett.1c00411 Interstitial collagenase 1
35111280 10.1021/acsmedchemlett.1c00411 72 kDa type IV collagenase 1
35111280 10.1021/acsmedchemlett.1c00411 Matrix metalloproteinase-9 1
35111280 10.1021/acsmedchemlett.1c00411 Macrophage metalloelastase 1
35111280 10.1021/acsmedchemlett.1c00411 Matrix metalloproteinase-14 1
35111280 10.1021/acsmedchemlett.1c00411 Disintegrin and metalloproteinase domain-containing protein 10 1
35111280 10.1021/acsmedchemlett.1c00411 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine