Compound Detail

CHEMBL1092740

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1092740
Phase	Preclinical
Structure Type	MOL
InChI Key	ICIJDHUPWYQXGB-LMXNTIJMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

769.8

MW (Da)

8.33

ALogP

HBA

HBD

268.9

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 5.52

Ki 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein arginine N-methyltransferase 1 CHEMBL5524	Ki	5.77	5.77	1710.0	1
Unchecked CHEMBL612545	IC50	5.52	5.52	3000.0	1
Protein arginine N-methyltransferase 3 CHEMBL5891	IC50	5.15	5.15	7100.0	1
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	4.9	4.8267	12700.0	3
Histone acetyltransferase p300 CHEMBL3784	IC50	4.86	4.86	13700.0	1
Protein arginine N-methyltransferase 6 CHEMBL1275221	IC50	4.41	4.41	39200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein arginine N-methyltransferase 1	Ki	=	1710.0	nM	5.77	Binding affinity to His6x-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) ...	20666457
Unchecked	IC50	=	3000.0	nM	5.52	Selectivity ratio of IC50 for His6x-tagged PRMT1 to IC50 for His6x-tagged PRMT6	20666457
Protein arginine N-methyltransferase 3	IC50	=	7100.0	nM	5.15	Inhibition of His6x-tagged PRMT3-mediated arginine methylation expressed in Esch...	20666457
Protein arginine N-methyltransferase 1	IC50	=	12700.0	nM	4.9	Inhibition of His6x-tagged PRMT1-mediated protein arginine methylation expressed...	20666457
Protein arginine N-methyltransferase 1	IC50	=	12900.0	nM	4.89	Inhibition of human GST-tagged PRMT1-mediated arginine methylation expressed in ...	20666457
Histone acetyltransferase p300	IC50	=	13700.0	nM	4.86	Inhibition of HAT p300-mediated arginine methylation using H4(1-20) and [14C]-ac...	20666457
Protein arginine N-methyltransferase 1	IC50	=	20500.0	nM	4.69	Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli B...	22928876
Protein arginine N-methyltransferase 6	IC50	=	39200.0	nM	4.41	Inhibition of His6x-tagged PRMT6-mediated arginine methylation expressed in Esch...	20666457

PubMed	DOI	Target Context	# Activities
20666457	10.1021/jm100416n	Protein arginine N-methyltransferase 1	9
20349977	10.1021/jm901718z	Autotaxin	1
20666457	10.1021/jm100416n	Protein arginine N-methyltransferase 3	1
20666457	10.1021/jm100416n	Histone-arginine methyltransferase CARM1	1
20666457	10.1021/jm100416n	Protein arginine N-methyltransferase 6	1
20666457	10.1021/jm100416n	Unchecked	1
20666457	10.1021/jm100416n	Histone acetyltransferase p300	1
22928876	10.1021/jm300521m	Protein arginine N-methyltransferase 1	1

Data from ChEMBL 36 via Core Engine