Compound Detail

CHEMBL3339214

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CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3339214
Phase	Preclinical
Structure Type	MOL
InChI Key	MAKVXIUNQHYAPX-UPKUDDMJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1107.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C63H82N10O8
MW	1107.41

Activity Summary

IC50 12 meas. best 8.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	8.92	8.87	1.2	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
Unchecked CHEMBL612545	IC50	8.48	8.1433	3.3	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.17	8.16	6.8	2
Baculoviral IAP repeat-containing protein 2 CHEMBL5462	IC50	8.0	7.91	10.0	2
E3 ubiquitin-protein ligase XIAP CHEMBL4198	IC50	7.77	7.77	17.0	1
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP CHEMBL6066573	IC50	7.64	7.64	23.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.3167	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	1.2	nM	8.92	Cytotoxicity against human MDA-MB-231 cells after 4 days by MTS assay	25278234
MDA-MB-231	IC50	=	1.5	nM	8.82	Cytotoxicity against cIAP/XIAP-dependent human MDA-MB-231 cells assessed as cell...	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...	-
Unchecked	IC50	=	3.3	nM	8.48	Inhibition of XIAP-BIR2-3 (unknown origin) by HTRF assay	25278234
Unchecked	IC50	=	4.0	nM	8.4	Binding affinity to human N-terminal His-tagged XIAP BIR2-3 C202A/C213G mutant a...	25584393
NON-PROTEIN TARGET	IC50	=	6.8	nM	8.17	Cytotoxicity against XIAP-dependent human A875 cells assessed as cell viability ...	25584393
NON-PROTEIN TARGET	IC50	=	7.1	nM	8.15	Cytotoxicity against human A875 cells after 4 days by MTS assay	25278234
Baculoviral IAP repeat-containing protein 2	IC50	=	10.0	nM	8.0	Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant ...	25584393
Baculoviral IAP repeat-containing protein 2	IC50	=	15.0	nM	7.82	Inhibition of cIAP1 BIR2-3 (unknown origin) assessed as inhibition of polarizati...	25278234
E3 ubiquitin-protein ligase XIAP	IC50	=	17.0	nM	7.77	Inhibition of XIAP-BIR3 (unknown origin) by HTRF assay	25278234
Baculoviral IAP repeat-containing protein 3/E3 ubiquitin-protein ligase XIAP	IC50	=	23.0	nM	7.64	Homogeneous Time Resolved Fluorescence (HTRF) Assay: Assays were performed in bl...	-
Unchecked	IC50	=	28.0	nM	7.55	Inhibition of N-terminal His-Tb-tagged XIAP BIR2-3 (124 to 356) (unknown origin)...	25584393

Literature References

PubMed	DOI	Target Context	# Activities
25278234	10.1016/j.bmcl.2014.09.022	NON-PROTEIN TARGET	4
25584393	10.1021/jm501482t	Unchecked	3
25278234	10.1016/j.bmcl.2014.09.022	Unchecked	2
25278234	10.1016/j.bmcl.2014.09.022	Mus musculus	2
25584393	10.1021/jm501482t	NON-PROTEIN TARGET	2
25584393	10.1021/jm501482t	Mus musculus	2
25278234	10.1016/j.bmcl.2014.09.022	E3 ubiquitin-protein ligase XIAP	1
25278234	10.1016/j.bmcl.2014.09.022	Baculoviral IAP repeat-containing protein 2	1
25278234	10.1016/j.bmcl.2014.09.022	MDA-MB-231	1
25584393	10.1021/jm501482t	MDA-MB-231	1
25584393	10.1021/jm501482t	Baculoviral IAP repeat-containing protein 2	1

Data from ChEMBL 36 via Core Engine