Compound Detail

CHEMBL5267938

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O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCCC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)c1)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5267938
Phase	Preclinical
Structure Type	MOL
InChI Key	JQLHAXGMYALIFJ-AWSIMMLFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1402.8

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C52H58Br4N8O14S2
MW	1402.83

Activity Summary

IC50 8 meas. best 7.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 8 CHEMBL5665	IC50	7.39	7.39	41.0	1
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	7.28	7.28	52.0	1
Macrophage metalloelastase CHEMBL4393	IC50	6.62	6.62	242.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.48	5.48	3320.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.33	5.33	4660.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	4.51	4.51	30600.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.24	4.24	57000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 8	IC50	=	41.0	nM	7.39	Inhibition of human recombinant ADAM8 using PepDAB13 as substrate preincubated w...	35111280
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	52.0	nM	7.28	Inhibition of recombinant ADAM17 (unknown origin) using PepDAB13 as substrate pr...	35111280
Macrophage metalloelastase	IC50	=	242.0	nM	6.62	Inhibition of human recombinant MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala...	35111280
Matrix metalloproteinase-9	IC50	=	3320.0	nM	5.48	Inhibition of human recombinant MMP-9 expressed in CHO cells using Mca-Lys-Pro-L...	35111280
72 kDa type IV collagenase	IC50	=	4660.0	nM	5.33	Inhibition of human recombinant MMP-2 expressed in mouse cells using Mca-Lys-Pro...	35111280
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	30600.0	nM	4.51	Inhibition of human recombinant ADAM10 expressed in baculovorus-infected Sf21 ce...	35111280
Matrix metalloproteinase-14	IC50	=	57000.0	nM	4.24	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	Unchecked	1
35111280	10.1021/acsmedchemlett.1c00411	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine