Compound Detail

CHEMBL2349526

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Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2349526
Phase	Preclinical
Structure Type	MOL
InChI Key	DIULHULFPSIBAK-TWBCTODHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

462.3

MW (Da)

-0.07

ALogP

HBA

HBD

169.7

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H20BrN5O5S
MW	462.33
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	0.59

Activity Summary

IC50 6 meas. best 7.11

Ki 6 meas. best 7.42

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117	Ki	7.42	7.42	38.0	1
Histone-lysine N-methyltransferase, H3 lysine-79 specific CHEMBL1795117	IC50	7.11	7.11	77.0	2
Nicotinamide N-methyltransferase CHEMBL2346486	Ki	6.12	6.12	750.0	1
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	Ki	6.02	6.02	950.0	1
Unchecked CHEMBL612545	Ki	6.0	6.0	1000.0	1
Protein arginine N-methyltransferase 5 CHEMBL1795116	Ki	5.94	5.94	1150.0	1
Protein arginine N-methyltransferase 3 CHEMBL5891	Ki	5.94	5.94	1150.0	1
Nicotinamide N-methyltransferase CHEMBL2346486	IC50	5.82	5.82	1500.0	1
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.72	5.72	1900.0	1
Protein arginine N-methyltransferase 5 CHEMBL1795116	IC50	5.64	5.64	2300.0	1
Protein arginine N-methyltransferase 3 CHEMBL5891	IC50	5.64	5.64	2300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone-lysine N-methyltransferase, H3 lysine-79 specific	Ki	=	38.0	nM	7.42	Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues)...	23433670
Histone-lysine N-methyltransferase, H3 lysine-79 specific	IC50	=	77.0	nM	7.11	Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues)...	23433670
Histone-lysine N-methyltransferase, H3 lysine-79 specific	IC50	=	77.0	nM	7.11	Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine...	23879463
Nicotinamide N-methyltransferase	Ki	=	750.0	nM	6.12	Inhibition of recombinant full length human NNMT measured for 30 mins by SAHH-co...	23433670
DNA (cytosine-5)-methyltransferase 1	Ki	=	950.0	nM	6.02	Inhibition of DNMT1 (unknown origin) using [3H]-SAM assessed as inhibition of ds...	23433670
Unchecked	Ki	=	1000.0	nM	6.0	Inhibition of PRMT (unknown origin)	23879463
Protein arginine N-methyltransferase 5	Ki	=	1150.0	nM	5.94	Inhibition of PRMT5 (unknown origin) using [3H]SAM after 1 hr by scintillation p...	23433670
Protein arginine N-methyltransferase 3	Ki	=	1150.0	nM	5.94	Inhibition of PRMT3 (unknown origin) using [3H]SAM assessed as inhibition of bio...	23433670
Nicotinamide N-methyltransferase	IC50	=	1500.0	nM	5.82	Inhibition of recombinant full length human NNMT measured for 30 mins by SAHH-co...	23433670
DNA (cytosine-5)-methyltransferase 1	IC50	=	1900.0	nM	5.72	Inhibition of DNMT1 (unknown origin) using [3H]-SAM assessed as inhibition of ds...	23433670
Protein arginine N-methyltransferase 5	IC50	=	2300.0	nM	5.64	Inhibition of PRMT5 (unknown origin) using [3H]SAM after 1 hr by scintillation p...	23433670
Protein arginine N-methyltransferase 3	IC50	=	2300.0	nM	5.64	Inhibition of PRMT3 (unknown origin) using [3H]SAM assessed as inhibition of bio...	23433670

Literature References

PubMed	DOI	Target Context	# Activities
23433670	10.1016/j.bmc.2013.01.049	Unchecked	3
23433670	10.1016/j.bmc.2013.01.049	Histone-lysine N-methyltransferase, H3 lysine-79 specific	3
23433670	10.1016/j.bmc.2013.01.049	Protein arginine N-methyltransferase 5	2
23433670	10.1016/j.bmc.2013.01.049	Protein arginine N-methyltransferase 3	2
23433670	10.1016/j.bmc.2013.01.049	DNA (cytosine-5)-methyltransferase 1	2
23433670	10.1016/j.bmc.2013.01.049	Nicotinamide N-methyltransferase	2
23879463	10.1021/jm4007752	Histone-lysine N-methyltransferase, H3 lysine-79 specific	2
23433670	10.1016/j.bmc.2013.01.049	N-lysine methyltransferase KMT5A	1
23433670	10.1016/j.bmc.2013.01.049	Histone-lysine N-methyltransferase SETD7	1
23433670	10.1016/j.bmc.2013.01.049	Histone-lysine N-methyltransferase SUV39H2	1
23433670	10.1016/j.bmc.2013.01.049	Histone-lysine N-methyltransferase EHMT1	1
23433670	10.1016/j.bmc.2013.01.049	Histone-lysine N-methyltransferase EHMT2	1
23433670	10.1016/j.bmc.2013.01.049	Histone-lysine N-methyltransferase 2A	1
23879463	10.1021/jm4007752	Unchecked	1

Data from ChEMBL 36 via Core Engine