Compound Detail

CHEMBL3410872

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CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3410872
Phase	Preclinical
Structure Type	MOL
InChI Key	NZLKULFMTUXYTR-JSNDJGPMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1031.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C57H78N10O8
MW	1031.31

Activity Summary

IC50 7 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	8.89	8.89	1.3	1
Unchecked CHEMBL612545	IC50	8.57	8.285	2.7	2
Baculoviral IAP repeat-containing protein 2/Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP CHEMBL6066574	IC50	8.52	8.52	3.0	1
Baculoviral IAP repeat-containing protein 2 CHEMBL5462	IC50	8.32	8.32	4.8	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.21	8.21	6.2	1
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP CHEMBL6066573	IC50	7.8	7.8	16.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	1.3	nM	8.89	Cytotoxicity against cIAP/XIAP-dependent human MDA-MB-231 cells assessed as cell...	25584393
Unchecked	IC50	=	2.7	nM	8.57	Binding affinity to human N-terminal His-tagged XIAP BIR2-3 C202A/C213G mutant a...	25584393
Baculoviral IAP repeat-containing protein 2/Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP	IC50	=	3.0	nM	8.52	Homogeneous Time Resolved Fluorescence (HTRF) Assay: Assays were performed in bl...	-
Baculoviral IAP repeat-containing protein 2	IC50	=	4.8	nM	8.32	Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant ...	25584393
NON-PROTEIN TARGET	IC50	=	6.2	nM	8.21	Cytotoxicity against XIAP-dependent human A875 cells assessed as cell viability ...	25584393
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of N-terminal His-Tb-tagged XIAP BIR2-3 (124 to 356) (unknown origin)...	25584393
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP	IC50	=	16.0	nM	7.8	Homogeneous Time Resolved Fluorescence (HTRF) Assay: Assays were performed in bl...	-

Literature References

PubMed	DOI	Target Context	# Activities
25584393	10.1021/jm501482t	Unchecked	2
25584393	10.1021/jm501482t	NON-PROTEIN TARGET	1
25584393	10.1021/jm501482t	Baculoviral IAP repeat-containing protein 2	1
25584393	10.1021/jm501482t	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine