Compound Detail

CHEMBL4878719

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CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4cccc5ccccc45)cc3oc2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4878719
Phase	Preclinical
Structure Type	MOL
InChI Key	XEAULLCUBVRART-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.6

MW (Da)

7.16

ALogP

HBA

HBD

79.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.37

Ki 2 meas. best 5.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Microtubule-associated proteins 1A/1B light chain 3A CHEMBL4879518	Ki	5.06	5.06	8800.0	1
Microtubule-associated proteins 1A/1B light chain 3B CHEMBL4879514	Ki	4.6	4.6	25300.0	1
Microtubule-associated proteins 1A/1B light chain 3A CHEMBL4879518	IC50	4.37	4.37	42800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Microtubule-associated proteins 1A/1B light chain 3A	Ki	=	8800.0	nM	5.06	Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by ti...	33769048
Microtubule-associated proteins 1A/1B light chain 3B	Ki	=	25300.0	nM	4.6	Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by ti...	33769048
Microtubule-associated proteins 1A/1B light chain 3A	IC50	=	42800.0	nM	4.37	Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by ti...	33769048

PubMed	DOI	Target Context	# Activities
33769048	10.1021/acs.jmedchem.0c01564	Microtubule-associated proteins 1A/1B light chain 3A	2
33769048	10.1021/acs.jmedchem.0c01564	Microtubule-associated proteins 1A/1B light chain 3B	2

Data from ChEMBL 36 via Core Engine