Detailed information for compound 1282523

Basic information

Technical information
  • TDR Targets ID: 1282523
  • Name: [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
  • MW: 353.372 | Formula: C19H19N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)COC(=O)Cn1cnc2c1cccc2
  • InChi: 1S/C19H19N3O4/c1-25-17-9-5-2-6-14(17)10-20-18(23)12-26-19(24)11-22-13-21-15-7-3-4-8-16(15)22/h2-9,13H,10-12H2,1H3,(H,20,23)
  • InChiKey: IQHWJVOPKDOHFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2-methoxyphenyl)methylamino]-2-oxo-ethyl] 2-(benzimidazol-1-yl)acetate
  • 2-(1-benzimidazolyl)acetic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester
  • 2-(benzimidazol-1-yl)acetic acid [2-keto-2-[(2-methoxybenzyl)amino]ethyl] ester
  • [2-[(2-methoxyphenyl)methylamino]-2-oxo-ethyl] 2-(benzimidazol-1-yl)ethanoate
  • MLS001033188
  • SMR000363655
  • T0519-0745
  • Oprea1_460784

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0435 0.1551 1
Loa Loa (eye worm) hypothetical protein 0.0378 0.1329 0.1329
Echinococcus multilocularis high affinity choline transporter 1 0.0378 0.1329 0.1329
Echinococcus multilocularis acetylcholinesterase 0.2572 1 1
Schistosoma mansoni gliotactin 0.0435 0.1551 0.1551
Loa Loa (eye worm) carboxylesterase 0.0435 0.1551 0.1551
Mycobacterium tuberculosis Carboxylesterase LipT 0.0435 0.1551 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0435 0.1551 0.1551
Onchocerca volvulus 0.0435 0.1551 1
Echinococcus multilocularis neuroligin 0.0435 0.1551 0.1551
Echinococcus multilocularis carboxylesterase 5A 0.2572 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.0643 0.0643
Mycobacterium leprae Probable lipase LipE 0.0042 0 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0435 0.1551 0.1551
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0435 0.1551 0.1551
Echinococcus granulosus para nitrobenzyl esterase 0.0435 0.1551 0.1551
Loa Loa (eye worm) carboxylesterase 0.2572 1 1
Brugia malayi Carboxylesterase family protein 0.0435 0.1551 0.1551
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0435 0.1551 0.1551
Loa Loa (eye worm) hypothetical protein 0.0435 0.1551 0.1551
Trypanosoma brucei hypothetical protein, conserved 0.0042 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.2572 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2572 1 1
Echinococcus multilocularis acetylcholinesterase 0.2572 1 1
Echinococcus granulosus high affinity choline transporter 1 0.0378 0.1329 0.1329
Loa Loa (eye worm) hypothetical protein 0.0435 0.1551 0.1551
Echinococcus granulosus acetylcholinesterase 0.2572 1 1
Schistosoma mansoni acetylcholinesterase 0.0435 0.1551 0.1551
Schistosoma mansoni neuroligin 3 (S09 family) 0.0435 0.1551 0.1551
Schistosoma mansoni hypothetical protein 0.0205 0.0643 0.0643
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0269 0.0897 0.578
Brugia malayi hypothetical protein 0.0435 0.1551 0.1551
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0435 0.1551 1
Onchocerca volvulus 0.0435 0.1551 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0435 0.1551 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0435 0.1551 0.1551
Echinococcus granulosus acetylcholinesterase 0.2572 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0435 0.1551 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0435 0.1551 0.1551
Onchocerca volvulus 0.0435 0.1551 1
Brugia malayi Carboxylesterase family protein 0.0435 0.1551 0.1551
Brugia malayi GH02984p 0.0378 0.1329 0.1329
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0435 0.1551 0.1551
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Echinococcus granulosus neuroligin 0.0435 0.1551 0.1551
Loa Loa (eye worm) hypothetical protein 0.0435 0.1551 0.1551
Echinococcus multilocularis geminin 0.0205 0.0643 0.0643
Loa Loa (eye worm) hypothetical protein 0.0435 0.1551 0.1551
Loa Loa (eye worm) hypothetical protein 0.0435 0.1551 0.1551
Echinococcus granulosus geminin 0.0205 0.0643 0.0643
Onchocerca volvulus 0.0435 0.1551 1
Loa Loa (eye worm) hypothetical protein 0.2572 1 1
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2572 1 1
Brugia malayi Carboxylesterase family protein 0.0435 0.1551 0.1551
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0435 0.1551 0.1551
Onchocerca volvulus 0.0435 0.1551 1
Loa Loa (eye worm) carboxylesterase 0.0435 0.1551 0.1551
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0435 0.1551 0.1551
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Brugia malayi Carboxylesterase family protein 0.2572 1 1
Toxoplasma gondii ABC1 family protein 0.0042 0 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0435 0.1551 0.1551
Leishmania major hypothetical protein, conserved 0.0042 0 0.5
Schistosoma mansoni high-affinity choline transporter 0.0378 0.1329 0.1329
Echinococcus granulosus carboxylesterase 5A 0.2572 1 1
Brugia malayi Carboxylesterase family protein 0.0435 0.1551 0.1551
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0435 0.1551 0.1551
Trichomonas vaginalis spcc417.12 protein, putative 0.0435 0.1551 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8199 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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