Compound Detail

CHEMBL1774157

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CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCc4ccc(CCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1774157
Phase	Preclinical
Structure Type	MOL
InChI Key	VMPRMTGUXGJSDU-NYNABKOLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1093.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H80N14O6
MW	1093.39

Activity Summary

IC50 6 meas. best 8.59

Ki 4 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Baculoviral IAP repeat-containing protein 2 CHEMBL5462	Ki	9.0	9.0	1.0	1
Baculoviral IAP repeat-containing protein 3 CHEMBL5335	Ki	8.92	8.92	1.2	1
E3 ubiquitin-protein ligase XIAP CHEMBL4198	Ki	8.82	8.04	1.5	2
Baculoviral IAP repeat-containing protein 2 CHEMBL5462	IC50	8.59	8.515	2.6	2
Baculoviral IAP repeat-containing protein 3 CHEMBL5335	IC50	8.3	8.3	5.0	1
E3 ubiquitin-protein ligase XIAP CHEMBL4198	IC50	8.22	7.475	6.0	2
MDA-MB-231 CHEMBL400	IC50	7.97	7.97	10.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Baculoviral IAP repeat-containing protein 2	Ki	=	1.0	nM	9.0	Binding affinity to human cIAP1 BIR2-BIR3 domain after 2 to 3 hrs by fluorescenc...	21462933
Baculoviral IAP repeat-containing protein 3	Ki	=	1.2	nM	8.92	Binding affinity to human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescence pol...	21462933
E3 ubiquitin-protein ligase XIAP	Ki	=	1.5	nM	8.82	Binding affinity to human XIAP linker BIR2-BIR3 domain expressed in Escherichia ...	21462933
Baculoviral IAP repeat-containing protein 2	IC50	=	2.6	nM	8.59	Competitive inhibition of human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescen...	21462933
Baculoviral IAP repeat-containing protein 2	IC50	=	3.6	nM	8.44	Competitive inhibition of human cIAP1BIR2-BIR3 domain after 2 to 3 hrs by fluore...	21462933
Baculoviral IAP repeat-containing protein 3	IC50	=	5.0	nM	8.3	Competitive inhibition of human cIAP2 BIR3 domain after 2 to 3 hrs by fluorescen...	21462933
E3 ubiquitin-protein ligase XIAP	IC50	=	6.0	nM	8.22	Competitive inhibition of human XIAP linker BIR2-BIR3 domain expressed in Escher...	21462933
MDA-MB-231	IC50	=	10.6	nM	7.97	Growth inhibition of human MDA-MB-231 cells after 2 to 3 hrs by WST8 assay	21462933
E3 ubiquitin-protein ligase XIAP	Ki	=	55.0	nM	7.26	Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia c...	21462933
E3 ubiquitin-protein ligase XIAP	IC50	=	187.0	nM	6.73	Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escheri...	21462933

Literature References

PubMed	DOI	Target Context	# Activities
21462933	10.1021/jm101651b	MDA-MB-231	7
21462933	10.1021/jm101651b	E3 ubiquitin-protein ligase XIAP	6
21462933	10.1021/jm101651b	Baculoviral IAP repeat-containing protein 2	4
21462933	10.1021/jm101651b	Baculoviral IAP repeat-containing protein 3	2

Data from ChEMBL 36 via Core Engine