Compound Detail

CHEMBL3983821

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COc1ccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3983821
Phase	Preclinical
Structure Type	MOL
InChI Key	HIYZGIICOJLAOO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

1.61

ALogP

HBA

HBD

71.0

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.0

EC50 2 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein arginine N-methyltransferase 5 CHEMBL1795116	EC50	7.0	7.0	101.0	1
PRMT5/MEP50 complex CHEMBL3137261	IC50	7.0	6.63	101.0	2
Protein arginine N-methyltransferase 5 CHEMBL1795116	IC50	6.26	6.26	550.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.0	5.0	10001.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein arginine N-methyltransferase 5	EC50	=	101.0	nM	7.0	Inhibition of PRMT5 in human Z138 cells assessed as decrease in di-methyl argini...	-
PRMT5/MEP50 complex	IC50	=	101.0	nM	7.0	Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human ...	-
PRMT5/MEP50 complex	IC50	=	550.0	nM	6.26	Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM Bici...	-
Protein arginine N-methyltransferase 5	IC50	=	550.0	nM	6.26	Biochemical Assay: Molecular Biology: Full-length human PRMT5 (NM_006109.3) tran...	-
NON-PROTEIN TARGET	EC50	=	10001.0	nM	5.0	Antiproliferative activity against human Z138 cells assessed as inhibition of ce...	-

Data from ChEMBL 36 via Core Engine