General Information of the Compound
Compound ID
CP0173069
Compound Name
5-chloro-2-(piperazin-1-ylcarbonyl)-1H-indole
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Structure
Formula
C13H14ClN3O
Molecular Weight
263.728
Canonical SMILES
Clc1ccc2[nH]c(cc2c1)C(=O)N1CCNCC1
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InChI
InChI=1S/C13H14ClN3O/c14-10-1-2-11-9(7-10)8-12(16-11)13(18)17-5-3-15-4-6-17/h1-2,7-8,15-16H,3-6H2
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InChIKey
RNGVSSIIHLHHSN-UHFFFAOYSA-N
Physicochemical Property
logP
1.8667
Rotatable Bonds
1
Heavy Atom Count
18
Polar Areas
48.13
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 21638785
ChEMBL ID
CHEMBL503605
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: PT04730, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 17.78 nM
   TI
   LI
   LO
   TS
Protein ID: PT02519, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 30.9 nM
   TI
   LI
   LO
   TS
2
Ki = 3.981 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 12.59 nM
   TI
   LI
   LO
   TS
2
Ki = 25.7 nM
   TI
   LI
   LO
   TS