General Information of the Compound
Compound ID
CP0098027
Compound Name
2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide
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Synonyms
102203-18-9
2-(1H-Imidazol-4-yl)ethyl carbamimidothioate
2-(1h-imidazol-5-yl)ethyl carbamimidothioate
2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide
677MJ4VPZC
AC1L1GI2
AC1Q7DRW
ACMC-20m57g
C6H10N4S
CHEBI:64156
CHEMBL19439
Carbamimidothioic acid, 2-(1H-imidazol-4-yl)ethyl ester
Carbamimidothioic acid,2-(1H-imidazol-5-yl)ethyl ester
DTXSID8043737
GTPL1250
Imetit
Lopac-I-135
Lopac0_000645
S-(2-(4-Imidazolyl)ethyl)isothiourea
S-[2-(4-imidazolyl)ethyl]isothiourea
SCHEMBL114670
Tocris-0729
UNII-677MJ4VPZC
imetit
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Structure
Formula
C6H10N4S
Molecular Weight
170.241
Canonical SMILES
NC(=N)SCCc1cnc[nH]1
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InChI
InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
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InChIKey
PEHSVUKQDJULKE-UHFFFAOYSA-N
CAS
102203-18-9
Physicochemical Property
logP
0.57887
Rotatable Bonds
3
Heavy Atom Count
11
Polar Areas
78.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
11

"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: 3692
SID: 15321889
ChEMBL ID
CHEMBL19439
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)  2
1
EC50 = 0.1259 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 1.585 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 2.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.57 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  3
1
Ki = 0.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 1.585 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 12.59 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 5.012 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 1.9 nM
Protein ID: PT03665, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 2 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)  3
1
EC50 = 12.59 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 3.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 6.31 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
Ki = 1.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 6.31 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 6.31 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 51 nM
Clinical Information about the Compound
Drug 1 ( Imetit )
Drug Name Imetit
Target(s)
Histamine H3 receptor (H3R)
 Target Info 
Agonist
Histamine H4 receptor (H4R)
 Target Info 
Agonist