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Compound Detail

CHEMBL1797937

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COc1ccc(C(=O)Oc2ccc(CCn3c(NC(=O)c4ccc(C(F)(F)F)cc4)nc4cc(C(=O)O)ccc43)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1797937
Phase Preclinical
Structure Type MOL
InChI Key OWNQZZTXPWICRQ-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

603.5
MW (Da)
6.48
ALogP
7
HBA
2
HBD
119.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H24F3N3O6
MW 603.55
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.03

Activity Summary

IC50 10 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.97 5.56 106.0 7
Histone-lysine N-methyltransferase SUV39H1
CHEMBL1795118
 IC50 5.96 5.96 1100.0 1
Protein arginine N-methyltransferase 1
CHEMBL5524
 IC50 5.22 5.22 6000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 IC50 = 106.0 nM 6.97 Inhibition of lysine methyltransferase G9a 21316248
Histone-lysine N-methyltransferase SUV39H1 IC50 = 1100.0 nM 5.96 Inhibition of SUV39H1 (unknown origin) by DELFIA -
Histone-lysine N-methyltransferase EHMT2 IC50 = 4700.0 nM 5.33 Inhibition of recombinant GST-tagged G9a (685 to 1000 amino acids) (unknown orig... -
Histone-lysine N-methyltransferase EHMT2 IC50 = 4700.0 nM 5.33 Inhibition GST-tagged G9a (685 to 1000 residues) (unknown origin) expressed in E... 31276898
Histone-lysine N-methyltransferase EHMT2 IC50 = 4700.0 nM 5.33 Inhibition of G9a (unknown origin) 36882960
Histone-lysine N-methyltransferase EHMT2 IC50 = 4700.0 nM 5.33 Inhibition of G9a (unknown origin) 37974951
Histone-lysine N-methyltransferase EHMT2 IC50 = 4700.0 nM 5.33 Inhibition of G9a (685 to 1000 residues ) (unknown origin) expressed in Escheric... 38799223
Histone-lysine N-methyltransferase EHMT2 IC50 = 5000.0 nM 5.3 Inhibition of G9a (685 to 1000) (unknown origin) expressed in Escherichia coli B... -
Protein arginine N-methyltransferase 1 IC50 = 6000.0 nM 5.22 Inhibition of GST-fused PRMT1 (unknown origin) expressed in Escherichia coli BL2... -
Protein arginine N-methyltransferase 1 IC50 = 6000.0 nM 5.22 Inhibition of GST-tagged PRMT-1 (unknown origin) expressed in Escherichia coli B... -

Literature References

PubMed DOI Target Context # Activities
21316248 10.1016/j.bmc.2011.01.029 Histone-lysine N-methyltransferase EHMT2 1
- 10.1039/C0MD00062K Protein arginine N-methyltransferase 1 1
- 10.1039/C0MD00062K Histone-lysine N-methyltransferase EHMT2 1
- 10.1039/C1MD00199J Protein arginine N-methyltransferase 1 1
- 10.1039/C1MD00199J Histone-lysine N-methyltransferase SUV39H1 1
- 10.1039/C1MD00199J Histone-lysine N-methyltransferase EHMT2 1
31276898 10.1016/j.ejmech.2019.06.072 Histone-lysine N-methyltransferase EHMT2 1
36882960 10.1021/acs.jmedchem.2c02059 Histone-lysine N-methyltransferase EHMT2 1
37974951 10.1021/acsmedchemlett.3c00344 Histone-lysine N-methyltransferase EHMT2 1
38799223 10.1039/d3md00366c Histone-lysine N-methyltransferase EHMT2 1

Data from ChEMBL 36 via Core Engine