Compound Detail

CHEMBL4876228

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CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4876228
Phase	Preclinical
Structure Type	MOL
InChI Key	VXCZVPTVGMPYKY-RTBFYXABSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1107.3

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H67FN14O7S2
MW	1107.35

Activity Summary

IC50 5 meas. best 8.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
E3 ubiquitin-protein ligase XIAP/Receptor-interacting serine/threonine-protein kinase 2 CHEMBL4888447	IC50	8.8	8.8	1.6	1
Baculoviral IAP repeat-containing protein 3 CHEMBL5335	IC50	8.1	8.1	7.9	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	7.9	7.9	12.6	1
E3 ubiquitin-protein ligase XIAP CHEMBL4198	IC50	7.4	7.4	39.8	1
Unchecked CHEMBL612545	IC50	5.8	5.8	1584.9	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	0.68	mL.min-1.g-1	Homo sapiens
CL	0.72	mL.min-1.g-1	Rattus norvegicus
CL	17.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	24.0	hr	Rattus norvegicus
T1/2	1000.0	hr	-
T1/2	1000.0	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
E3 ubiquitin-protein ligase XIAP/Receptor-interacting serine/threonine-protein kinase 2	IC50	=	1.585	nM	8.8	Protac activity at IAP/RIPK2 in human whole blood assessed as inhibition of MDP-...	34432979
Baculoviral IAP repeat-containing protein 3	IC50	=	7.943	nM	8.1	Binding affinity to human 6His-thr cIAP1 BIR3 (253 to 363) domain expressed in E...	34432979
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	12.59	nM	7.9	Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculov...	34432979
E3 ubiquitin-protein ligase XIAP	IC50	=	39.81	nM	7.4	Binding affinity to human His-thr XIAP BIR3 (241 to 356) domain expressed in Esc...	34432979
Unchecked	IC50	=	1584.89	nM	5.8	Binding affinity to human His-thr XIAP BIR2 (124 to 240) domain expressed in Esc...	34432979

Literature References

PubMed	DOI	Target Context	# Activities
34432979	10.1021/acs.jmedchem.1c01118	ADMET	7
34432979	10.1021/acs.jmedchem.1c01118	Unchecked	3
34432979	10.1021/acs.jmedchem.1c01118	No relevant target	2
34432979	10.1021/acs.jmedchem.1c01118	E3 ubiquitin-protein ligase XIAP/Receptor-interacting serine/threonine-protein kinase 2	1
34432979	10.1021/acs.jmedchem.1c01118	Receptor-interacting serine/threonine-protein kinase 2	1
34432979	10.1021/acs.jmedchem.1c01118	E3 ubiquitin-protein ligase XIAP	1
34432979	10.1021/acs.jmedchem.1c01118	Baculoviral IAP repeat-containing protein 3	1

Data from ChEMBL 36 via Core Engine