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Compound Detail

CHEMBL5199015

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COc1ccc(N2CCCCC2)c(NCCC2COC3(C=CC(=O)C=C3)N(C)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199015
Phase Preclinical
Structure Type MOL
InChI Key RFPIMPYEYUJNGI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.98
ALogP
6
HBA
1
HBD
71.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O4
MW 425.53
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-lysine methyltransferase SMYD2
CHEMBL2169716
 IC50 5.26 5.26 5550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-lysine methyltransferase SMYD2 IC50 = 5550.0 nM 5.26 Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 h... 34656041

Literature References

PubMed DOI Target Context # Activities
34656041 10.1016/j.ejmech.2021.113880 N-lysine methyltransferase SMYD2 2

Data from ChEMBL 36 via Core Engine