Compound Detail

CHEMBL3245413

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N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3245413
Phase	Preclinical
Structure Type	MOL
InChI Key	MADWRMXDSAGCDJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.6

MW (Da)

4.83

ALogP

HBA

HBD

118.2

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.89

Ki 1 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acrosin CHEMBL3243910	Ki	6.25	6.25	560.0	1
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	4.89	4.89	13000.0	2
Protein arginine N-methyltransferase 5 CHEMBL1795116	IC50	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acrosin	Ki	=	560.0	nM	6.25	Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as ...	722718
Protein arginine N-methyltransferase 1	IC50	=	13000.0	nM	4.89	Inhibition of PRMT1 (unknown origin) assessed as reduction in methyl transfer fr...	28649316
Protein arginine N-methyltransferase 1	IC50	=	13000.0	nM	4.89	Inhibition of PRMT1 (unknown origin)	35014841
Protein arginine N-methyltransferase 5	IC50	=	43000.0	nM	4.37	Inhibition of PRMT5 (unknown origin) assessed as reduction in methyl transfer fr...	28649316

PubMed	DOI	Target Context	# Activities
28649316	10.1039/C6MD00573J	Protein arginine N-methyltransferase 1	10
28649316	10.1039/C6MD00573J	Protein arginine N-methyltransferase 5	2
722718	10.1021/jm00209a008	Acrosin	1
35014841	10.1021/acs.jmedchem.1c01208	Protein arginine N-methyltransferase 1	1

Data from ChEMBL 36 via Core Engine