Compound Detail

CHEMBL3589033

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CCC(CO)Oc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589033
Phase	Preclinical
Structure Type	MOL
InChI Key	HHJFNFLLPHTDTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

1.88

ALogP

HBA

HBD

73.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	7.89	7.89	13.0	1
Protein arginine N-methyltransferase 8 CHEMBL3108648	IC50	7.66	7.66	22.0	1
Protein arginine N-methyltransferase 6 CHEMBL1275221	IC50	7.6	7.6	25.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein arginine N-methyltransferase 1	IC50	=	13.0	nM	7.89	Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high fi...	26101569
Protein arginine N-methyltransferase 8	IC50	=	22.0	nM	7.66	Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escheri...	26101569
Protein arginine N-methyltransferase 6	IC50	=	25.0	nM	7.6	Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed i...	26101569

PubMed	DOI	Target Context	# Activities
26101569	10.1021/acsmedchemlett.5b00071	Protein arginine N-methyltransferase 1	1
26101569	10.1021/acsmedchemlett.5b00071	Protein arginine N-methyltransferase 8	1
26101569	10.1021/acsmedchemlett.5b00071	Protein arginine N-methyltransferase 6	1

Data from ChEMBL 36 via Core Engine