General Information of the Compound
Compound ID
CP0108024
Compound Name
3-(1H-imidazol-5-yl)propan-1-amine
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Structure
Formula
C6H11N3
Molecular Weight
125.175
Canonical SMILES
NCCCc1cnc[nH]1
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InChI
InChI=1S/C6H11N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,1-3,7H2,(H,8,9)
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InChIKey
IHDFTEVCMVTMSP-UHFFFAOYSA-N
CAS
40546-33-6
Physicochemical Property
logP
0.301
Rotatable Bonds
3
Heavy Atom Count
9
Polar Areas
54.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
9

"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: 170389
ChEMBL ID
CHEMBL91353
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  4
1
EC50 = 39.81 nM
   TI
   LI
   LO
   TS
2
EC50 = 42.66 nM
   TI
   LI
   LO
   TS
3
Ki = 48.98 nM
   TI
   LI
   LO
   TS
4
Ki = 50.12 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  2
1
EC50 = 199.53 nM
   TI
   LI
   LO
   TS
2
EC50 = 213.8 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 31.62 nM
   TI
   LI
   LO
   TS