Compound Detail

CHEMBL4863259

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CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863259
Phase	Preclinical
Structure Type	MOL
InChI Key	CHNBEZLJAQUZEX-AAJGASCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1045.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C50H66F2N14O7S
MW	1045.23

Activity Summary

IC50 6 meas. best 8.5

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	8.5	8.15	3.2	2
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	8.0	8.0	10.0	1
Unchecked CHEMBL612545	IC50	7.4	7.4	39.8	1
Baculoviral IAP repeat-containing protein 3 CHEMBL5335	IC50	7.1	7.1	79.4	1
E3 ubiquitin-protein ligase XIAP CHEMBL4198	IC50	5.2	5.2	6309.6	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
CL	3.4	mL.min-1.kg-1	Canis lupus familiaris
T1/2	16.0	hr	Rattus norvegicus
T1/2	17.0	hr	Canis lupus familiaris

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	=	3.162	nM	8.5	Protac activity at IAP/RIPK2 in human whole blood assessed as inhibition of MDP-...	34432979
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	10.0	nM	8.0	Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculov...	34432979
E3 ubiquitin-protein ligase XIAP/Receptor-interacting serine/threonine-protein kinase 2	IC50	=	15.85	nM	7.8	Protac activity at IAP/RIPK2 in human PBMC assessed as inhibition of MDP-induced...	34432979
Unchecked	IC50	=	39.81	nM	7.4	Binding affinity to human His-thr XIAP BIR2 (124 to 240) domain expressed in Esc...	34432979
Baculoviral IAP repeat-containing protein 3	IC50	=	79.43	nM	7.1	Binding affinity to human 6His-thr cIAP1 BIR3 (253 to 363) domain expressed in E...	34432979
E3 ubiquitin-protein ligase XIAP	IC50	=	6309.57	nM	5.2	Binding affinity to human His-thr XIAP BIR3 (241 to 356) domain expressed in Esc...	34432979

Literature References

PubMed	DOI	Target Context	# Activities
34432979	10.1021/acs.jmedchem.1c01118	ADMET	6
34432979	10.1021/acs.jmedchem.1c01118	Unchecked	3
34432979	10.1021/acs.jmedchem.1c01118	E3 ubiquitin-protein ligase XIAP/Receptor-interacting serine/threonine-protein kinase 2	2
34432979	10.1021/acs.jmedchem.1c01118	No relevant target	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