Compound Detail

CHEMBL3700016

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COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3700016
Phase	Preclinical
Structure Type	MOL
InChI Key	HHAFFIKQZNSDIS-WIYYLYMNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.6

MW (Da)

2.61

ALogP

HBA

HBD

57.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Baculoviral IAP repeat-containing protein 2 CHEMBL5462	IC50	7.85	7.85	14.0	2
E3 ubiquitin-protein ligase XIAP CHEMBL4198	IC50	6.66	6.66	220.0	2
Unchecked CHEMBL612545	IC50	6.66	6.66	220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Baculoviral IAP repeat-containing protein 2	IC50	=	14.0	nM	7.85	In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co...	-
Baculoviral IAP repeat-containing protein 2	IC50	=	14.0	nM	7.85	Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with c...	28492317
E3 ubiquitin-protein ligase XIAP	IC50	=	220.0	nM	6.66	In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co...	-
E3 ubiquitin-protein ligase XIAP	IC50	=	220.0	nM	6.66	Inhibition of SMAC-derived peptide abuRPFK (5 and 6FAM)-amide interaction with X...	28492317
Unchecked	IC50	=	220.0	nM	6.66	Inhibition of XIAP (unknown origin)	35512344

PubMed	DOI	Target Context	# Activities
28492317	10.1021/acs.jmedchem.6b01877	Baculoviral IAP repeat-containing protein 2	1
28492317	10.1021/acs.jmedchem.6b01877	E3 ubiquitin-protein ligase XIAP	1
35512344	10.1021/acs.jmedchem.2c00164	Unchecked	1

Data from ChEMBL 36 via Core Engine