General Information of the Compound
Compound ID
CP0437514
Compound Name
VUF 8328
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Synonyms
102203-17-8
3-(1H-imidazol-5-yl)propyl carbamimidothioate
BDBM22912
CHEMBL281576
CTK8G4476
GTPL1246
PDSP1_000280
PDSP2_000279
VUF 8328
VUF-8328
VUF8328
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Structure
Formula
C7H12N4S
Molecular Weight
184.268
Canonical SMILES
NC(=N)SCCCc1cnc[nH]1
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InChI
InChI=1S/C7H12N4S/c8-7(9)12-3-1-2-6-4-10-5-11-6/h4-5H,1-3H2,(H3,8,9)(H,10,11)
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InChIKey
QJUVWGBVEFRHCN-UHFFFAOYSA-N
Physicochemical Property
logP
0.96897
Rotatable Bonds
4
Heavy Atom Count
12
Polar Areas
78.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
12

"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: 10176414
SID: 15171398
ChEMBL ID
CHEMBL281576
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: PT01194, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  3
1
EC50 = 0.5012 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 2.512 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 3.162 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 12.59 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 12.59 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 10 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( VUF 8328 )
Drug Name VUF 8328
Target(s)
Histamine H3 receptor (H3R)
 Target Info 
Agonist