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Compound Detail

CHEMBL2171174

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CNc1ncnc2c1ncn2[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 CHEMBL2171174
Phase Preclinical
Structure Type MOL
InChI Key GEJILRRXJVSBCM-TWBCTODHSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
-0.98
ALogP
11
HBA
5
HBD
168.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N6O5S
MW 398.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.65

Activity Summary

Ki 7 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 Ki 6.54 6.44 290.0 6
Protein arginine N-methyltransferase 1
CHEMBL5524
 Ki 4.64 4.64 22700.0 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 = 290.0 nM 6.54 Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) usi... 22924785
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 290.0 nM 6.54 Inhibition of human recombinant DOT1L (catalytic domain 1 to 472) using [3H]-SAM... 23795283
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 290.0 nM 6.54 Competitive inhibition of human DOT1L (1 to 472) using oligo-nucleosome as subst... 25406853
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 290.0 nM 6.54 Inhibition of recombinant human DOT1L (1 to 472 residues) preincubated for 10 mi... 27485386
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 300.0 nM 6.52 Competitive inhibition of human recombinant DOT1L (1 to 472 amino acid residues)... 23433670
Histone-lysine N-methyltransferase, H3 lysine-79 specific Ki = 1100.0 nM 5.96 Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine... 23879463
Protein arginine N-methyltransferase 1 Ki = 22700.0 nM 4.64 Inhibition of PRMT1 22924785

Literature References

PubMed DOI Target Context # Activities
22924785 10.1021/jm300917h Histone-lysine N-methyltransferase SUV39H1 1
22924785 10.1021/jm300917h Histone-arginine methyltransferase CARM1 1
22924785 10.1021/jm300917h Protein arginine N-methyltransferase 1 1
22924785 10.1021/jm300917h Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
23433670 10.1016/j.bmc.2013.01.049 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
23879463 10.1021/jm4007752 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
23795283 10.1039/c3md00021d Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
25746813 10.1016/j.bmcl.2015.02.017 Histone-lysine N-methyltransferase EZH2 1
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase SUV39H1 1
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase EHMT2 1
25406853 10.1021/jm501234a Protein arginine N-methyltransferase 1 1
25406853 10.1021/jm501234a Histone-arginine methyltransferase CARM1 1
25406853 10.1021/jm501234a Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
27485386 10.1016/j.bmcl.2016.07.041 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1

Data from ChEMBL 36 via Core Engine