Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4059597

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)c1cc(C(=O)N2CCC(NC(=O)C3CCC3)C2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059597
Phase Preclinical
Structure Type MOL
InChI Key WFZQSICPYNAMNU-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
1.66
ALogP
3
HBA
2
HBD
78.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N4O2
MW 304.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -2.20

Activity Summary

IC50 5 meas. best 10.08
EC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 10.08 7.674 0.1 5
Lysine-specific demethylase 5A
CHEMBL2424504
 EC50 5.82 5.82 1500.0 1
PC-9
CHEMBL614102
 EC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5A IC50 = 0.083 nM 10.08 KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. ... -
Lysine-specific demethylase 5A IC50 = 60.0 nM 7.22 Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculo... 28512031
Lysine-specific demethylase 5A IC50 = 60.0 nM 7.22 Inhibition of KDM5A (unknown origin ) by Alphascreen assay 34555614
Lysine-specific demethylase 5A IC50 = 80.0 nM 7.1 Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculo... 28512031
Lysine-specific demethylase 5A IC50 = 180.0 nM 6.75 Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculo... 28512031
Lysine-specific demethylase 5A EC50 = 1500.0 nM 5.82 Inhibition of KDM5A in human PC9 cells assessed as increase in H3K4me3 level aft... 28512031
PC-9 EC50 = 1500.0 nM 5.82 Antiproliferative activity against human PC-9 cells assessed as reduction in cel... 34555614

Literature References

PubMed DOI Target Context # Activities
28512031 10.1016/j.bmcl.2017.05.016 Lysine-specific demethylase 5A 6
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5A 1
34555614 10.1016/j.ejmech.2021.113855 PC-9 1

Data from ChEMBL 36 via Core Engine