General Information of the Compound
Compound ID
CP0119768
Compound Name
EPZ005030
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Structure
Formula
C29H34N6O3
Molecular Weight
514.63
Canonical SMILES
CC(C)n1ncc2c(cc(nc12)-c1ccc(CN2CCOCC2)cc1)C(=O)NCc1c(C)cc(C)[nH]c1=O
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InChI
InChI=1S/C29H34N6O3/c1-18(2)35-27-25(16-31-35)23(28(36)30-15-24-19(3)13-20(4)32-29(24)37)14-26(33-27)22-7-5-21(6-8-22)17-34-9-11-38-12-10-34/h5-8,13-14,16,18H,9-12,15,17H2,1-4H3,(H,30,36)(H,32,37)
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InChIKey
WGDUEUOSWFHQIH-UHFFFAOYSA-N
Physicochemical Property
logP
3.74654
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
105.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 60160559
ChEMBL ID
CHEMBL3769849
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
CL000175 G-401 Homo sapiens (Human)  1
1
EC50 = 10500 nM
   TI
   LI
   LO
   TS
CL000346 L-5178-Y Mus musculus (Mouse)  1
1
IC50 > 3000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 400 nM
2 Ki = 180 nM