Compound Detail

CHEMBL4451469

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Cl.OC1CCN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4451469
Phase	Preclinical
Structure Type	MOL
InChI Key	TWDSCFQNOKWYNM-XPURXKFLSA-N
Parent Compound	CHEMBL4597678
Active Moiety	CHEMBL4597678

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.9

MW (Da)

0.94

ALogP

HBA

HBD

123.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PRMT5/MEP50 complex CHEMBL3137261	IC50	7.58	7.58	26.0	1
Protein arginine N-methyltransferase 5 CHEMBL1795116	IC50	6.8	6.8	158.0	1
Granta-519 CHEMBL4483240	IC50	6.57	6.57	270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PRMT5/MEP50 complex	IC50	=	26.0	nM	7.58	Inhibition of human recombinant PRMT5/MEP50 expressed in baculovirus infected Hi...	31312404
Protein arginine N-methyltransferase 5	IC50	=	158.0	nM	6.8	Inhibition of PRMT5 in human Granta-519 assessed as reduction in sDMA production...	31312404
Granta-519	IC50	=	270.0	nM	6.57	Antiproliferative activity against human GRANTA-519 cells assessed as reduction ...	31312404

PubMed	DOI	Target Context	# Activities
31312404	10.1021/acsmedchemlett.9b00074	PRMT5/MEP50 complex	1
31312404	10.1021/acsmedchemlett.9b00074	Protein arginine N-methyltransferase 5	1
31312404	10.1021/acsmedchemlett.9b00074	Granta-519	1

Data from ChEMBL 36 via Core Engine