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Compound Detail

CHEMBL4588797

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N#Cc1cn([C@@H]2O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4588797
Phase Preclinical
Structure Type MOL
InChI Key XLTWYAYAFLGUEQ-OPYVMVOTSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
-0.96
ALogP
11
HBA
5
HBD
193.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N6O5S
MW 408.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.31

Activity Summary

IC50 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 IC50 7.89 7.735 13.0 2
Unchecked
CHEMBL612545
 IC50 7.16 6.54 70.0 2
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 6.82 6.82 150.0 1
Protein arginine N-methyltransferase 3
CHEMBL5891
 IC50 6.06 6.06 870.0 1
Protein arginine N-methyltransferase 5
CHEMBL1795116
 IC50 5.62 5.62 2400.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 4.0 4.0 99000.0 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 IC50 = 13.0 nM 7.89 Inhibition of human recombinant DOT1L (1 to 420 amino acids) expressed in Escher... 27485386
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 26.0 nM 7.58 Inhibition of DOT1L (unknown origin) using chicken nucleosome as substrate in pr... 27485386
Unchecked IC50 = 70.0 nM 7.16 Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 N7-methyltransferase activit... 38967785
DNA (cytosine-5)-methyltransferase 1 IC50 = 150.0 nM 6.82 Inhibition of DNMT1 (unknown origin) 27485386
Protein arginine N-methyltransferase 3 IC50 = 870.0 nM 6.06 Inhibition of PRMT3 (unknown origin) 27485386
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of SARS-CoV-2 nsp16 (1 to 298 residues) expressed in Escherichia coli... 38967785
Protein arginine N-methyltransferase 5 IC50 = 2400.0 nM 5.62 Inhibition of PRMT5 (unknown origin) 27485386
Histone-lysine N-methyltransferase EHMT2 IC50 = 99000.0 nM 4.0 Inhibition of G9a (unknown origin) 27485386

Literature References

PubMed DOI Target Context # Activities
27485386 10.1016/j.bmcl.2016.07.041 Histone-lysine N-methyltransferase, H3 lysine-79 specific 3
27485386 10.1016/j.bmcl.2016.07.041 Unchecked 3
27485386 10.1016/j.bmcl.2016.07.041 Histone-lysine N-methyltransferase SETD7 2
27485386 10.1016/j.bmcl.2016.07.041 Histone-lysine N-methyltransferase SUV39H2 2
27485386 10.1016/j.bmcl.2016.07.041 Histone-lysine N-methyltransferase EZH2 2
38967785 10.1021/acs.jmedchem.4c00384 Unchecked 2
27485386 10.1016/j.bmcl.2016.07.041 DNA (cytosine-5)-methyltransferase 1 1
27485386 10.1016/j.bmcl.2016.07.041 Protein arginine N-methyltransferase 3 1
27485386 10.1016/j.bmcl.2016.07.041 Protein arginine N-methyltransferase 5 1
27485386 10.1016/j.bmcl.2016.07.041 Histone-lysine N-methyltransferase EHMT2 1

Data from ChEMBL 36 via Core Engine