Compound Detail

CHEMBL3600734

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COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3600734
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKLPYFFPWPJFDT-UKRRQHHQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.9

MW (Da)

2.27

ALogP

HBA

HBD

44.8

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Baculoviral IAP repeat-containing protein 2 CHEMBL5462	IC50	6.19	6.19	650.0	2
E3 ubiquitin-protein ligase XIAP CHEMBL4198	IC50	5.82	5.82	1500.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Baculoviral IAP repeat-containing protein 2	IC50	=	650.0	nM	6.19	Antagonist activity at cIAP1-BIR3 domain (unknown origin) assessed as inhibition...	26218264
Baculoviral IAP repeat-containing protein 2	IC50	=	650.0	nM	6.19	In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co...	-
E3 ubiquitin-protein ligase XIAP	IC50	=	1500.0	nM	5.82	Antagonist activity at XIAP-BIR3 domain (unknown origin) assessed as inhibition ...	26218264
E3 ubiquitin-protein ligase XIAP	IC50	=	1500.0	nM	5.82	In vitro Competitive Displacement Binding Assays : Modified SMAC peptides and co...	-

PubMed	DOI	Target Context	# Activities
26218264	10.1021/acs.jmedchem.5b00706	E3 ubiquitin-protein ligase XIAP	1
26218264	10.1021/acs.jmedchem.5b00706	Baculoviral IAP repeat-containing protein 2	1

Data from ChEMBL 36 via Core Engine