General Information of the Compound
Compound ID
CP0947972
Compound Name
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(oxetan-3-yl)-4-piperidyl]ethyl]indole-3-carboxamide
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Structure
Formula
C28H36N4O3S
Molecular Weight
508.688
Canonical SMILES
CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(C3COC3)CC2)c2ccccc12
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InChI
InChI=1S/C28H36N4O3S/c1-17-13-25(36-4)23(27(33)30-17)14-29-28(34)26-19(3)32(24-8-6-5-7-22(24)26)18(2)20-9-11-31(12-10-20)21-15-35-16-21/h5-8,13,18,20-21H,9-12,14-16H2,1-4H3,(H,29,34)(H,30,33)/t18-/m1/s1
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InChIKey
JBLCRBOBTLIFED-GOSISDBHSA-N
Physicochemical Property
logP
4.27014
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
79.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 156010672
ChEMBL ID
CHEMBL4633932
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
EC50 = 5.1 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 0.12 nM
   TI
   LI
   LO
   TS