Detailed information for compound 144547

Basic information

Technical information
  • TDR Targets ID: 144547
  • Name: 4-[2-(benzylamino)ethoxy]-6-chloro-1,3-dihydr obenzimidazol-2-one
  • MW: 317.77 | Formula: C16H16ClN3O2
  • H donors: 3 H acceptors: 2 LogP: 3.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(OCCNCc2ccccc2)c2c(c1)[nH]c(n2)O
  • InChi: 1S/C16H16ClN3O2/c17-12-8-13-15(20-16(21)19-13)14(9-12)22-7-6-18-10-11-4-2-1-3-5-11/h1-5,8-9,18H,6-7,10H2,(H2,19,20,21)
  • InChiKey: YKNNRQLCQGQFRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-chloro-4-[2-(phenylmethylamino)ethoxy]-1,3-dihydrobenzimidazol-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1515 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0072 0.113 0.7457
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0507 1 1
Mycobacterium ulcerans hypothetical protein 0.0507 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0702 0.3875
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1515 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1515 1
Brugia malayi hypothetical protein 0.0026 0.0187 0.1232
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0372 0.2455
Loa Loa (eye worm) hypothetical protein 0.0051 0.0702 0.3875
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0072 0.113 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0507 1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1515 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1515 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0187 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1515 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0372 0.1395
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0702 0.463
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0702 0.463
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1515 1
Leishmania major hypothetical protein, conserved 0.0026 0.0187 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1515 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0187 0.5
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0072 0.113 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0507 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0187 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0072 0.113 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1515 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0072 0.113 0.6629
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0072 0.113 1
Mycobacterium tuberculosis Probable aminotransferase 0.0507 1 1
Plasmodium falciparum ornithine aminotransferase 0.0072 0.113 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.25 nM Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium ChEMBL. 10498215
Ki (binding) = 0.25 nM Inhibition of [3H]-quinpirole binding to rat striatal membrane Dopamine receptor D2 without GTP and sodium ChEMBL. 10498215
Ki (binding) = 2.6 nM Inihibition of [3H]-spiperone binding to human Dopamine receptor D2 in CHO cell membranes ChEMBL. 10498215
Ki (binding) = 2.6 nM Inihibition of [3H]-spiperone binding to human Dopamine receptor D2 in CHO cell membranes ChEMBL. 10498215
Ki (binding) = 2.7 nM Inhibtion of [3H]-spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium ChEMBL. 10498215
Ki (binding) = 2.7 nM Inhibtion of [3H]-spiperone binding to rat striatal membrane Dopamine receptor D2 low affinity without GTP and sodium ChEMBL. 10498215
Ki (binding) = 7.4 nM Inhibition of [3H]-spiperone binding to human Dopamine receptor D3 in CHO cell membranes ChEMBL. 10498215
Ki (binding) = 7.4 nM Inhibition of [3H]-spiperone binding to human Dopamine receptor D3 in CHO cell membranes ChEMBL. 10498215
Ki (binding) = 15.8 nM Inhibition of [3H]-spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes ChEMBL. 10498215
Ki (binding) = 15.8 nM Inhibition of [3H]-spiperone binding to human Dopamine receptor D4.4 expressed in CHO cell membranes ChEMBL. 10498215
Ratio (binding) = 11 Relative binding affinity for low and hugh affinity type dopamine D2 receptors in rat striatal membranes ChEMBL. 10498215
Ratio (binding) = 11 Relative binding affinity for low and hugh affinity type dopamine D2 receptors in rat striatal membranes ChEMBL. 10498215

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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