Compound Detail

CHEMBL5170047

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COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5170047
Phase	Preclinical
Structure Type	MOL
InChI Key	AUWUXQSTBMRGEC-PTGPVQHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

622.6

MW (Da)

0.39

ALogP

HBA

HBD

254.9

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 6.26

Kd 1 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein arginine N-methyltransferase 7 CHEMBL3562175	IC50	6.26	6.26	550.0	1
Protein arginine N-methyltransferase 9 CHEMBL4105724	IC50	5.88	5.88	1320.0	1
Histone-arginine methyltransferase CARM1 CHEMBL5406	IC50	5.67	5.67	2140.0	1
Histone-arginine methyltransferase CARM1 CHEMBL5406	Kd	5.64	5.64	2300.0	1
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	4.93	4.93	11670.0	1
Protein arginine N-methyltransferase 8 CHEMBL3108648	IC50	4.73	4.73	18680.0	1
Protein arginine N-methyltransferase 3 CHEMBL5891	IC50	4.36	4.36	43410.0	1
Protein arginine N-methyltransferase 5 CHEMBL1795116	IC50	4.12	4.12	76700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein arginine N-methyltransferase 7	IC50	=	550.0	nM	6.26	Inhibition of human full length recombinant his-tagged PRMT7 (2 to 692 residues)...	35482954
Protein arginine N-methyltransferase 9	IC50	=	1320.0	nM	5.88	Inhibition of human recombinant PRMT9 using biotinylated SF3B2(500 to 519 residu...	37560786
Histone-arginine methyltransferase CARM1	IC50	=	2140.0	nM	5.67	Inhibition of human full length recombinant GST-tagged PRMT4 (2 to 608 residues)...	35482954
Histone-arginine methyltransferase CARM1	Kd	=	2300.0	nM	5.64	Binding affinity to full length recombinant PRMT4 (unknown origin) assessed as d...	35482954
Protein arginine N-methyltransferase 1	IC50	=	11670.0	nM	4.93	Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues)...	35482954
Protein arginine N-methyltransferase 8	IC50	=	18680.0	nM	4.73	Inhibition of human full length recombinant his-tagged PRMT8 (61 to 394 residues...	35482954
Protein arginine N-methyltransferase 3	IC50	=	43410.0	nM	4.36	Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 resid...	35482954
Protein arginine N-methyltransferase 5	IC50	=	76700.0	nM	4.12	Inhibition of human full length recombinant FLAG-tagged PRMT5 (2 to 637 residues...	35482954

PubMed	DOI	Target Context	# Activities
35482954	10.1021/acs.jmedchem.2c00252	Unchecked	6
35482954	10.1021/acs.jmedchem.2c00252	Histone-arginine methyltransferase CARM1	5
37560786	10.1021/acs.jmedchem.3c01030	Unchecked	5
37560786	10.1021/acs.jmedchem.3c01030	Protein arginine N-methyltransferase 9	4
35482954	10.1021/acs.jmedchem.2c00252	Protein arginine N-methyltransferase 1	2
35482954	10.1021/acs.jmedchem.2c00252	Protein arginine N-methyltransferase 3	1
35482954	10.1021/acs.jmedchem.2c00252	Protein arginine N-methyltransferase 5	1
35482954	10.1021/acs.jmedchem.2c00252	Protein arginine N-methyltransferase 6	1
35482954	10.1021/acs.jmedchem.2c00252	Protein arginine N-methyltransferase 7	1
35482954	10.1021/acs.jmedchem.2c00252	Protein arginine N-methyltransferase 8	1
37560786	10.1021/acs.jmedchem.3c01030	Protein arginine N-methyltransferase 7	1

Data from ChEMBL 36 via Core Engine