Detailed information for compound 224252

Basic information

Technical information
  • TDR Targets ID: 224252
  • Name: 3-(1H-imidazol-5-yl)propyl N-[1-(1-methylcycl opropyl)ethyl]carbamate
  • MW: 251.325 | Formula: C13H21N3O2
  • H donors: 2 H acceptors: 2 LogP: 2.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C1(C)CC1)NC(=O)OCCCc1nc[nH]c1
  • InChi: 1S/C13H21N3O2/c1-10(13(2)5-6-13)16-12(17)18-7-3-4-11-8-14-9-15-11/h8-10H,3-7H2,1-2H3,(H,14,15)(H,16,17)
  • InChiKey: YOPFEILWVOUSFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-(1-methylcyclopropyl)ethyl]carbamic acid 3-(1H-imidazol-5-yl)propyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
Rattus norvegicus Histamine H3 receptor Starlite/ChEMBL References
Cavia porcellus Histamine H3 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Echinococcus multilocularis neuropeptides capa receptor Histamine H3 receptor   445 aa 441 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Mastin 0.0081 0.021 0.0771
Brugia malayi hypothetical protein 0.0155 0.14 0.8656
Echinococcus multilocularis enteropeptidase 0.0081 0.021 0.0771
Loa Loa (eye worm) hypothetical protein 0.0167 0.1602 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0689 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0167 0.1602 0.2446
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0285 0.3491 0.5
Brugia malayi Trypsin family protein 0.0167 0.1602 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0074 0.0098 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0108 0.0649 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0081 0.021 0.0771
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.0474 0.6548 1
Schistosoma mansoni hypothetical protein 0.0164 0.1544 0.2358
Onchocerca volvulus 0.0167 0.1602 1
Echinococcus granulosus enteropeptidase 0.0081 0.021 0.0771
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0169 0.1626 0.2483
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0074 0.0098 0.5
Echinococcus multilocularis geminin 0.0164 0.1544 1
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0108 0.0649 0.5
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.0689 1 1
Leishmania major hypothetical protein, conserved 0.0074 0.0098 0.5
Brugia malayi sulfakinin receptor protein 0.0155 0.14 0.8656
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0081 0.021 0.0321
Echinococcus granulosus Mastin 0.0081 0.021 0.0771
Loa Loa (eye worm) hypothetical protein 0.0167 0.1602 1
Onchocerca volvulus 0.0101 0.0533 0.2891
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0086 0.0296 0.0453
Echinococcus granulosus geminin 0.0164 0.1544 1
Schistosoma mansoni hypothetical protein 0.0074 0.0098 0.015
Echinococcus granulosus glycoprotein Antigen 5 0.0081 0.021 0.0771
Toxoplasma gondii PAN domain-containing protein 0.0236 0.271 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.14 0.8656
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0098 0.5
Toxoplasma gondii PAN domain-containing protein 0.0236 0.271 1
Schistosoma mansoni hypothetical protein 0.0164 0.1544 0.2358

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.25 mg kg-1 In vitro intrisic activity ofhistamine Histamine H3 receptor agonist activity in synaptosomes of rat cerebral cortex ChEMBL. 12190321
EC50 (functional) = 0.25 mg kg-1 In vitro intrisic activity ofhistamine Histamine H3 receptor agonist activity in synaptosomes of rat cerebral cortex ChEMBL. 12190321
EC50 (functional) = 60 mg kg-1 In vitro Histamine H3 receptor agonist activity in synaptosomes of rat cerebral cortex ChEMBL. 12190321
EC50 (functional) = 60 mg kg-1 In vitro Histamine H3 receptor agonist activity in synaptosomes of rat cerebral cortex ChEMBL. 12190321
ED50 (binding) = 0.2 mg kg-1 In vivo effective dosage against central Histamine H3 receptor in mice after oral administration as a methylcellulose suspension ChEMBL. 12190321
ED50 (binding) = 0.2 mg kg-1 In vivo effective dosage against central Histamine H3 receptor in mice after oral administration as a methylcellulose suspension ChEMBL. 12190321
ED50 (binding) = 1 mg kg-1 In vivo intrinsic activity against central Histamine H3 receptor in mice after oral administration as a methylcellulose suspension ChEMBL. 12190321
ED50 (binding) = 1 mg kg-1 In vivo intrinsic activity against central Histamine H3 receptor in mice after oral administration as a methylcellulose suspension ChEMBL. 12190321
KB (functional) = 18 nM In vitro Histamine H3 receptor antagonist activity in guinea pig ileum ChEMBL. 12190321
Kb (functional) = 18 nM In vitro Histamine H3 receptor antagonist activity in guinea pig ileum ChEMBL. 12190321
Kd (binding) = 3.8 Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum ChEMBL. 12190321
Kd (binding) > 4 The compound was evaluated for pA2 at Histamine H2 receptor of guinea pig atrium ChEMBL. 12190321
Kd (binding) = 7.8 Receptor profile of the compound was evaluated at Histamine H3 receptor of guinea pig ileum ChEMBL. 12190321
Ki (binding) = -8.3 The compound was evaluated for pKi at Histamine H3 receptor of rat cerebral cortex synaptosomes ChEMBL. 12190321
Ki (functional) = 5.1 nM In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex ChEMBL. 12190321
Ki (functional) = 5.1 nM In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex ChEMBL. 12190321
Ki (binding) = 6 nM In vitro inhibition of binding of [125I]-iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells ChEMBL. 12190321
Ki (binding) = 6 nM In vitro inhibition of binding of [125I]-iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells ChEMBL. 12190321
Log Ki (binding) = 8.3 The compound was evaluated for pKi at Histamine H3 receptor of rat cerebral cortex synaptosomes ChEMBL. 12190321
pA2 (binding) = 3.8 Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum ChEMBL. 12190321
pA2 (binding) < 4 The compound was evaluated for pA2 at Histamine H2 receptor of guinea pig atrium ChEMBL. 12190321
pA2 (binding) = 7.8 Receptor profile of the compound was evaluated at Histamine H3 receptor of guinea pig ileum ChEMBL. 12190321

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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