General Information of the Compound
Compound ID
CP0557738
Compound Name
5-(7-chloro-2-piperidin-4-ylindazol-5-yl)-1,6-dimethylpyridin-2-one
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Structure
Formula
C19H21ClN4O
Molecular Weight
356.857
Canonical SMILES
Cc1c(ccc(=O)n1C)-c1cc(Cl)c2nn(cc2c1)C1CCNCC1
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InChI
InChI=1S/C19H21ClN4O/c1-12-16(3-4-18(25)23(12)2)13-9-14-11-24(15-5-7-21-8-6-15)22-19(14)17(20)10-13/h3-4,9-11,15,21H,5-8H2,1-2H3
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InChIKey
ZUQIKGKGOADTSP-UHFFFAOYSA-N
Physicochemical Property
logP
3.28832
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
51.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 156014492
ChEMBL ID
CHEMBL4635547
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: PT02546, Toll-like receptor 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1 Homo sapiens (Human)  1
1
IC50 = 30 nM
   TI
   LI
   LO
   TS
CL000090 Schneider 2 Drosophila melanogaster (Fruit fly)  1
1
IC50 = 4200 nM
   TI
   LI
   LO
   TS