General Information of the Compound
Compound ID
CP0719407
Compound Name
(R)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(tetrahydro-2H-pyran-4-yl)ethyl)-1H-indole-3-carboxamide
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Structure
Formula
C25H31N3O4
Molecular Weight
437.54
Canonical SMILES
COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12
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InChI
InChI=1S/C25H31N3O4/c1-15-13-22(31-4)20(24(29)27-15)14-26-25(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-32-12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H,26,30)(H,27,29)/t16-/m1/s1
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InChIKey
PFPSFENQCNMITC-MRXNPFEDSA-N
Physicochemical Property
logP
3.87264
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
85.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 73442743
ChEMBL ID
CHEMBL3605456
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03003, Histone-lysine N-methyltransferase EZH2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 75 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.5 nM
2 IC50 = 2 nM
3 IC50 = 4 nM