Compound Detail

CHEMBL5402316

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O=C(COC(=O)c1cc(-c2ccoc2)n[nH]1)Nc1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5402316
Phase	Preclinical
Structure Type	MOL
InChI Key	ANPNOSKPPVUFTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

390.2

MW (Da)

3.23

ALogP

HBA

HBD

97.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H12BrN3O4
MW	390.19
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.65

Activity Summary

IC50 10 meas. best 5.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	5.66	5.66	2200.0	1
Histone-lysine N-methyltransferase SUV39H1 CHEMBL1795118	IC50	5.4	5.4	4000.0	1
Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117	IC50	5.16	5.16	7000.0	1
Histone-lysine N-methyltransferase SMYD3 CHEMBL2321643	IC50	5.1	5.1	8000.0	1
RNA 5'-monophosphate methyltransferase CHEMBL3588740	IC50	4.96	4.96	11000.0	1
Protein arginine N-methyltransferase 9 CHEMBL4105724	IC50	4.96	4.96	11000.0	1
Protein arginine N-methyltransferase 3 CHEMBL5891	IC50	4.96	4.96	11000.0	1
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	4.82	4.82	15000.0	1
Histone-lysine N-methyltransferase 2A CHEMBL1293299	IC50	4.8	4.8	16000.0	1
Histone-lysine N-methyltransferase EHMT1 CHEMBL6031	IC50	4.58	4.58	26000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	2200.0	nM	5.66	Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escheric...	37294077
Histone-lysine N-methyltransferase SUV39H1	IC50	=	4000.0	nM	5.4	Inhibition of human SUV39H1 using Biotin-tagged histone H3 and 3H-SAM as substra...	37294077
Histone-lysine N-methyltransferase, H3 lysine-79 specific	IC50	=	7000.0	nM	5.16	Inhibition of human DOT1L using chicken nucleosome and 3H-SAM as substrate incub...	37294077
Histone-lysine N-methyltransferase SMYD3	IC50	=	8000.0	nM	5.1	Inhibition of human SMYD3 using biotin-tagged MAP3K2 and 3H-SAM as substrate inc...	37294077
RNA 5'-monophosphate methyltransferase	IC50	=	11000.0	nM	4.96	Inhibition of human BCDIN3D using biotin-tagged microRNA-145 and 3H-SAM as subst...	37294077
Protein arginine N-methyltransferase 3	IC50	=	11000.0	nM	4.96	Inhibition of human PRMT3 using biotin-tagged Histone H4 and 3H-SAM as substrate...	37294077
Protein arginine N-methyltransferase 9	IC50	=	11000.0	nM	4.96	Inhibition of human PRMT9 using biotin-tagged SAP145 and 3H-SAM as substrate inc...	37294077
Protein arginine N-methyltransferase 1	IC50	=	15000.0	nM	4.82	Inhibition of human PRMT1 using biotin-tagged Histone H4 and 3H-SAM as substrate...	37294077
Histone-lysine N-methyltransferase 2A	IC50	=	16000.0	nM	4.8	Inhibition of human MLL1 using biotin-tagged Histone H3 and 3H-SAM as substrate ...	37294077
Histone-lysine N-methyltransferase EHMT1	IC50	=	26000.0	nM	4.58	Inhibition of human GLP using biotin-tagged Histone H3 and 3H-SAM as substrate i...	37294077

Literature References

PubMed	DOI	Target Context	# Activities
37294077	10.1021/acs.jmedchem.2c02120	Unchecked	4
37294077	10.1021/acs.jmedchem.2c02120	Replicase polyprotein 1ab	3
37294077	10.1021/acs.jmedchem.2c02120	Histone-lysine N-methyltransferase SUV39H1	2
37294077	10.1021/acs.jmedchem.2c02120	Histone-lysine N-methyltransferase, H3 lysine-79 specific	2
37294077	10.1021/acs.jmedchem.2c02120	Histone-lysine N-methyltransferase SMYD3	2
37294077	10.1021/acs.jmedchem.2c02120	RNA 5'-monophosphate methyltransferase	2
37294077	10.1021/acs.jmedchem.2c02120	Protein arginine N-methyltransferase 3	2
37294077	10.1021/acs.jmedchem.2c02120	Protein arginine N-methyltransferase 9	2
37294077	10.1021/acs.jmedchem.2c02120	Protein arginine N-methyltransferase 1	2
37294077	10.1021/acs.jmedchem.2c02120	Histone-lysine N-methyltransferase 2A	2
37294077	10.1021/acs.jmedchem.2c02120	Histone-lysine N-methyltransferase EHMT1	2
37294077	10.1021/acs.jmedchem.2c02120	No relevant target	1

Data from ChEMBL 36 via Core Engine