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

CHEMBL3701005

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(-c2cnn(C)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3701005
Phase Preclinical
Structure Type MOL
InChI Key VUEDRHYYGUZNMA-SOAUALDESA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

518.7
MW (Da)
4.33
ALogP
6
HBA
2
HBD
86.3
PSA (Ų)
0.46
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 C30H42N6O2
MW 518.71
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.47

Activity Summary

IC50 10 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EZH2
CHEMBL2189110
 IC50 8.86 8.605 1.4 6
Unchecked
CHEMBL612545
 IC50 8.86 8.56 1.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EZH2 IC50 = 1.39 nM 8.86 Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bici... -
Unchecked IC50 = 1.39 nM 8.86 PRC2 Enzyme Assays: The assays were all performed in a buffer consisting of 20 m... -
Unchecked IC50 = 1.39 nM 8.86 PRC2 Enzyme Assays on Peptide Substrates: The assays were all performed in a buf... -
Histone-lysine N-methyltransferase EZH2 IC50 = 1.4 nM 8.85 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 1.9 nM 8.72 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 2.1 nM 8.68 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Histone-lysine N-methyltransferase EZH2 IC50 = 5.53 nM 8.26 Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bici... -
Histone-lysine N-methyltransferase EZH2 IC50 = 5.5 nM 8.26 Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 po... -
Unchecked IC50 = 5.53 nM 8.26 PRC2 Enzyme Assays: The assays were all performed in a buffer consisting of 20 m... -
Unchecked IC50 = 5.53 nM 8.26 PRC2 Enzyme Assays on Peptide Substrates: The assays were all performed in a buf... -

Data from ChEMBL 36 via Core Engine