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Compound Detail

CHEMBL4483418

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COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCN1CCCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4483418
Phase Preclinical
Structure Type MOL
InChI Key KMPZFCTVOLSPGR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

507.7
MW (Da)
5.53
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.48
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H45N5O2
MW 507.72
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 6.69 6.69 205.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT1 IC50 = 205.0 nM 6.69 Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residue... 31350126

Literature References

PubMed DOI Target Context # Activities
31350126 10.1016/j.bmcl.2019.06.012 Histone-lysine N-methyltransferase EHMT2 1
31350126 10.1016/j.bmcl.2019.06.012 Histone-lysine N-methyltransferase EHMT1 1

Data from ChEMBL 36 via Core Engine