General Information of the Compound
Compound ID
CP0091740
Compound Name
3-cyano-5-[2-[4-[2-(3-methylindol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
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Synonyms
1793053-37-8
3-Cyano-5-[2-[4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-[3-(pyrrolidin-1-yl)propyl]benzamide
3-cyano-5-(2-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}phenyl)-N-[3-(pyrrolidin-1-yl)propyl]benzamide
5-Cyano-2'-{4-[2-(3-Methyl-1h-Indol-1-Yl)ethyl]piperazin-1-Yl}-N-[3-(Pyrrolidin-1-Yl)propyl]biphenyl-3-Carboxamide
AKOS027470175
BCP17114
BDBM50075102
CHEMBL3414623
CS-5126
EX-A899
GTPL8239
LLY 507
LLY-507
LLY507
MolPort-042-624-530
SCHEMBL19760400
ZINC231558920
s7575
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Structure
Formula
C36H42N6O
Molecular Weight
574.773
Canonical SMILES
Cc1cn(CCN2CCN(CC2)c2ccccc2-c2cc(cc(c2)C(=O)NCCCN2CCCC2)C#N)c2ccccc12
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InChI
InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
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InChIKey
PNYRDVBFYVDJJI-UHFFFAOYSA-N
Physicochemical Property
logP
5.5263
Rotatable Bonds
10
Heavy Atom Count
43
Polar Areas
67.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
43

"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: 91623361
ChEMBL ID
CHEMBL3414623
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: PT02653, N-lysine methyltransferase SMYD2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 70 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 < 15 nM
2 IC50 = 31 nM
3 IC50 = 425 nM
4 IC50 < 1000 nM
Clinical Information about the Compound
Drug 1 ( LLY-507 )
Drug Name LLY-507
Indication
Solid tumour/cancer
Preclinical
Target(s)
SET and MYND domain-containing protein 2 (SMYD2)
 Target Info 
Inhibitor