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Compound Detail

CHEMBL576260

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COc1cc2nc(N(C)C)nc(NC3CCN(C)CC3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576260
Phase Preclinical
Structure Type MOL
InChI Key XLDKAPYGJVCXCU-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.22
ALogP
7
HBA
1
HBD
62.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27N5O2
MW 345.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.94

Activity Summary

IC50 9 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 7.96 7.96 11.0 1
Plasmodium falciparum
CHEMBL364
 IC50 7.47 7.47 34.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.72 6.148 191.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT1 IC50 = 11.0 nM 7.96 Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Esc... 28662962
Plasmodium falciparum IC50 = 34.0 nM 7.47 Antiplasmodial activity against Plasmodium falciparum 3D7 after 3 days by SYBR g... 29308121
Histone-lysine N-methyltransferase EHMT2 IC50 = 191.0 nM 6.72 Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Esc... 28662962
Histone-lysine N-methyltransferase EHMT2 IC50 = 900.0 nM 6.05 Inhibition of G9a by Alpha screen assay 19891491
Histone-lysine N-methyltransferase EHMT2 IC50 = 900.0 nM 6.05 Inhibition of G9a (913 to 1193 residues) (unknown origin) using biotin-ARTKQTARK... 29308121
Histone-lysine N-methyltransferase EHMT2 IC50 = 1100.0 nM 5.96 Inhibition of G9a by Thioglo assay 19891491
Histone-lysine N-methyltransferase EHMT2 IC50 = 1100.0 nM 5.96 Inhibition of G9a (913 to 1193 residues) (unknown origin) using peptide H3 (1 to... 29308121

Literature References

PubMed DOI Target Context # Activities
19891491 10.1021/jm901543m Histone-lysine N-methyltransferase EHMT2 2
20614940 10.1021/jm100478y Histone-lysine N-methyltransferase EHMT2 2
29308121 10.1039/C7MD00052A Histone-lysine N-methyltransferase EHMT2 2
28662962 10.1016/j.bmc.2017.06.021 Histone-lysine N-methyltransferase EHMT2 1
28662962 10.1016/j.bmc.2017.06.021 Histone-lysine N-methyltransferase EHMT1 1
29308121 10.1039/C7MD00052A Plasmodium falciparum 1
29308121 10.1039/C7MD00052A HepG2 1
29308121 10.1039/C7MD00052A Unchecked 1

Data from ChEMBL 36 via Core Engine