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

CHEMBL3701032

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
CCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3701032
Phase Preclinical
Structure Type MOL
InChI Key FTUGIYDOSRLWHX-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

558.7
MW (Da)
3.71
ALogP
7
HBA
3
HBD
102.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42N6O3
MW 558.73
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.39

Activity Summary

IC50 10 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 8.03 7.965 9.3 6
Unchecked
CHEMBL612545
 IC50 8.03 7.96 9.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 9.28 nM 8.03 Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bici... -
Histone-lysine N-methyltransferase EZH2 IC50 = 9.3 nM 8.03 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Unchecked IC50 = 9.28 nM 8.03 PRC2 Enzyme Assays: The assays were all performed in a buffer consisting of 20 m... -
Unchecked IC50 = 9.28 nM 8.03 PRC2 Enzyme Assays on Peptide Substrates: The assays were all performed in a buf... -
Histone-lysine N-methyltransferase EZH2 IC50 = 10.1 nM 8.0 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 11.2 nM 7.95 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 12.93 nM 7.89 Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bici... -
Histone-lysine N-methyltransferase EZH2 IC50 = 12.9 nM 7.89 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Unchecked IC50 = 12.9 nM 7.89 PRC2 Enzyme Assays: The assays were all performed in a buffer consisting of 20 m... -
Unchecked IC50 = 12.9 nM 7.89 PRC2 Enzyme Assays on Peptide Substrates: The assays were all performed in a buf... -

Data from ChEMBL 36 via Core Engine