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Compound Detail

CHEMBL5276957

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O=C(NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276957
Phase Preclinical
Structure Type MOL
InChI Key JSVQSOCCWRHOES-KKLWWLSJSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1128.5
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H40Br4N6O11S2
MW 1128.51

Activity Summary

IC50 8 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 7.26 7.26 55.0 1
Disintegrin and metalloproteinase domain-containing protein 8
CHEMBL5665
 IC50 6.25 6.175 567.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.05 6.05 900.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.87 4.87 13500.0 1
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 4.56 4.56 27400.0 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 = 55.0 nM 7.26 Inhibition of recombinant ADAM17 (unknown origin) using PepDAB13 as substrate pr... 35111280
Disintegrin and metalloproteinase domain-containing protein 8 IC50 = 567.0 nM 6.25 Inhibition of human recombinant ADAM8 using PepDAB13 as substrate preincubated w... 35111280
Disintegrin and metalloproteinase domain-containing protein 8 IC50 = 800.0 nM 6.1 Inhibition of ADAM8 (unknown origin) expressed in HEK293 cells assessed as inhib... 35111280
72 kDa type IV collagenase IC50 = 900.0 nM 6.05 Inhibition of human recombinant MMP-2 expressed in mouse cells using Mca-Lys-Pro... 35111280
Matrix metalloproteinase-9 IC50 = 13500.0 nM 4.87 Inhibition of human recombinant MMP-9 expressed in CHO cells using Mca-Lys-Pro-L... 35111280
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 27400.0 nM 4.56 Inhibition of human recombinant ADAM10 expressed in baculovorus-infected Sf21 ce... 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 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