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

CHEMBL4096234

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
N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096234
Phase Preclinical
Structure Type MOL
InChI Key QBTUKQKTXYTWPD-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
3.36
ALogP
7
HBA
1
HBD
82.4
PSA (Ų)
0.57
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 C22H20N6O
MW 384.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.85

Activity Summary

IC50 9 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polycomb protein EED
CHEMBL2189117
 IC50 6.5 5.7563 320.0 8
G-401
CHEMBL613509
 IC50 5.48 5.48 3280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polycomb protein EED IC50 = 320.0 nM 6.5 Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubate... 35224495
Polycomb protein EED IC50 = 620.0 nM 6.21 Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknow... 28092155
Polycomb protein EED IC50 = 620.0 nM 6.21 Inhibition of biotinylated H3K27Me3 peptide (19 to 33 aa) binding to EED (1 to 4... 35093670
Polycomb protein EED IC50 = 3280.0 nM 5.48 Inhibition of EED in human G401 cells assessed as reduction in global H3K27me3 l... 28092155
Polycomb protein EED IC50 = 3280.0 nM 5.48 Inhibition of EED in human G-401 cells assessed as reduction of global H3K27Me3 ... 35093670
G-401 IC50 = 3280.0 nM 5.48 Anticancer activity against human G-401 cells assessed as cell growth inhibition 36724635
Polycomb protein EED IC50 = 4030.0 nM 5.39 Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknow... 28092155
Polycomb protein EED IC50 = 4030.0 nM 5.39 Inhibition of EED (unknown origin) 35093670
Polycomb protein EED IC50 = 4030.0 nM 5.39 Inhibition of EED (unknown origin) 36724635

Literature References

PubMed DOI Target Context # Activities
28092155 10.1021/acs.jmedchem.6b01576 Polycomb protein EED 3
35093670 10.1016/j.ejmech.2022.114144 Polycomb protein EED 3
35224495 10.1039/d1md00274k Polycomb protein EED 1
36724635 10.1016/j.ejmech.2023.115101 Polycomb protein EED 1
36724635 10.1016/j.ejmech.2023.115101 G-401 1

Data from ChEMBL 36 via Core Engine