Compound Detail

CHEMBL5180108

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COC(=O)c1cc(O)c2ccc(NC(=O)NCCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5180108
Phase	Preclinical
Structure Type	MOL
InChI Key	YPDKIXXYOHVHBD-VBHAUSMQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.7

MW (Da)

1.17

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 7.17

Kd 1 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone-arginine methyltransferase CARM1 CHEMBL5406	IC50	7.17	7.17	68.0	1
Protein arginine N-methyltransferase 7 CHEMBL3562175	IC50	6.39	6.39	410.0	1
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	6.07	6.07	860.0	1
Protein arginine N-methyltransferase 5 CHEMBL1795116	IC50	5.58	5.58	2600.0	1
Histone-arginine methyltransferase CARM1 CHEMBL5406	Kd	5.55	5.55	2800.0	1
Protein arginine N-methyltransferase 8 CHEMBL3108648	IC50	5.42	5.42	3820.0	1
Protein arginine N-methyltransferase 3 CHEMBL5891	IC50	4.91	4.91	12200.0	1
Protein arginine N-methyltransferase 6 CHEMBL1275221	IC50	4.33	4.33	47000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone-arginine methyltransferase CARM1	IC50	=	68.0	nM	7.17	Inhibition of human full length recombinant GST-tagged PRMT4 (2 to 608 residues)...	35482954
Protein arginine N-methyltransferase 7	IC50	=	410.0	nM	6.39	Inhibition of human full length recombinant his-tagged PRMT7 (2 to 692 residues)...	35482954
Protein arginine N-methyltransferase 1	IC50	=	860.0	nM	6.07	Inhibition of human full length recombinant GST-tagged PRMT1 (2 to 371 residues)...	35482954
Protein arginine N-methyltransferase 5	IC50	=	2600.0	nM	5.58	Inhibition of human full length recombinant FLAG-tagged PRMT5 (2 to 637 residues...	35482954
Histone-arginine methyltransferase CARM1	Kd	=	2800.0	nM	5.55	Binding affinity to full length recombinant PRMT4 (unknown origin) assessed as d...	35482954
Protein arginine N-methyltransferase 8	IC50	=	3820.0	nM	5.42	Inhibition of human full length recombinant his-tagged PRMT8 (61 to 394 residues...	35482954
Protein arginine N-methyltransferase 3	IC50	=	12200.0	nM	4.91	Inhibition of human full length recombinant GST his-tagged PRMT3 (2 to 531 resid...	35482954
Protein arginine N-methyltransferase 6	IC50	=	47000.0	nM	4.33	Inhibition of human full length recombinant GST-tagged PRMT6 (2 to 375 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
35482954	10.1021/acs.jmedchem.2c00252	Protein arginine N-methyltransferase 1	1
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

Data from ChEMBL 36 via Core Engine