Detailed information for compound 1361318

Basic information

Technical information
  • TDR Targets ID: 1361318
  • Name: [2-(cyclohexylmethylamino)-2-oxoethyl] 2,4-di methoxybenzoate
  • MW: 335.395 | Formula: C18H25NO5
  • H donors: 1 H acceptors: 2 LogP: 3.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)OC)C(=O)OCC(=O)NCC1CCCCC1
  • InChi: 1S/C18H25NO5/c1-22-14-8-9-15(16(10-14)23-2)18(21)24-12-17(20)19-11-13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3,(H,19,20)
  • InChiKey: OMSQRZJYZDTMBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(cyclohexylmethylamino)-2-oxo-ethyl] 2,4-dimethoxybenzoate
  • 2,4-dimethoxybenzoic acid [2-(cyclohexylmethylamino)-2-oxoethyl] ester
  • 2,4-dimethoxybenzoic acid [2-(cyclohexylmethylamino)-2-keto-ethyl] ester
  • ZINC03386860

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
Loa Loa (eye worm) DnaJ protein 0.0006 0.0033 0.0033
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative 0.0463 0.2635 0.3782
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0317 0.1804 0.1804
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.1223 0.6968 0.6968
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN DNAJ1 0.0001 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0317 0.1804 0.292
Giardia lamblia Rab geranylgeranyltransferase 0.1223 0.6968 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.003 0.003
Trypanosoma cruzi protein farnesyltransferase, putative 0.1085 0.6179 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.1223 0.6968 0.6968
Schistosoma mansoni hypothetical protein 0.0205 0.1163 0.1163
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0463 0.2635 0.2635
Giardia lamblia Prenyltransferase 0.1085 0.6179 0.8868
Trypanosoma cruzi heat shock protein DNAJ, putative 0.0006 0.0033 0.0053
Schistosoma mansoni rap1 and 0.0042 0.0238 0.0238
Chlamydia trachomatis heat shock protein DnaJ 0.0001 0 0.5
Echinococcus multilocularis rho GTPase activating protein 190 0.0042 0.0238 0.0238
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.1755 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.1223 0.6968 0.6968
Plasmodium falciparum geranylgeranyltransferase, putative 0.0463 0.2635 0.3782
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.1755 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.1223 0.6968 1
Echinococcus granulosus Ras protein Rap 1b 0.0042 0.0238 0.0238
Leishmania major heat shock protein DNAJ, putative 0.0006 0.0033 0.0053
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1223 0.6968 0.6968
Brugia malayi Ras-related protein R-Ras2 0.0058 0.0326 0.0326
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0463 0.2635 0.2635
Brugia malayi Ras protein let-60 0.0058 0.0326 0.0326
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.0463 0.2635 0.2635
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1755 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1085 0.6179 0.6179
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0317 0.1804 0.292
Toxoplasma gondii hypothetical protein 0.0317 0.1804 0.292
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1085 0.6179 0.6179
Leishmania major farnesyltransferase beta subunit 0.1085 0.6179 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.1755 1 1
Plasmodium vivax geranylgeranyltransferase, putative 0.0463 0.2635 0.3782
Leishmania major geranylgeranyltransferase, putative 0.0463 0.2635 0.4265
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0317 0.1804 0.1804
Plasmodium vivax farnesyltransferase beta subunit, putative 0.1085 0.6179 0.8868
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1085 0.6179 0.6179
Loa Loa (eye worm) hypothetical protein 0.0042 0.0238 0.0238
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0317 0.1804 0.1804
Entamoeba histolytica Ras family GTPase 0.0042 0.0238 0.0238
Echinococcus granulosus ras gtpase 0.0058 0.0326 0.0326
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0317 0.1804 0.2589
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0622 0.3541 0.5081
Trypanosoma brucei chaperone protein DnaJ, putative 0.0006 0.0033 0.0053
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0317 0.1804 0.1804
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0317 0.1804 0.292
Wolbachia endosymbiont of Brugia malayi molecular chaperone DnaJ 0.0001 0 0.5
Schistosoma mansoni rap1 and 0.0042 0.0238 0.0238
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1085 0.6179 0.6179
Trichomonas vaginalis ral, putative 0.0058 0.0326 0.0326
Trichomonas vaginalis Rab6, putative 0.0042 0.0238 0.0238
Mycobacterium ulcerans chaperone protein DnaJ 0.0001 0 0.5
Schistosoma mansoni hsp40 subfamily A members 124 0.0006 0.0033 0.0033
Echinococcus multilocularis dnaJ subfamily A 0.0006 0.0033 0.0033
Leishmania major DnaJ protein, putative 0.0006 0.0033 0.0053
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.1755 1 1
Trypanosoma brucei geranylgeranyl transferase type II beta subunit, putative 0.0463 0.2635 0.4265
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0463 0.2635 1
Trypanosoma cruzi hypothetical protein, conserved 0.0463 0.2635 0.4265
Echinococcus granulosus Ras protein Rap 1b 0.0042 0.0238 0.0238
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0463 0.2635 0.2635
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.1085 0.6179 1
Giardia lamblia Rab geranylgeranyltransferase 0.0463 0.2635 0.3782
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0317 0.1804 0.2589
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.1223 0.6968 0.6968
Mycobacterium leprae Probable chaperone protein DnaJ2 0.0001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0463 0.2635 0.2635
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0463 0.2635 0.4265
Loa Loa (eye worm) hypothetical protein 0.0463 0.2635 0.2635
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.1085 0.6179 0.6179
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.1085 0.6179 0.6179
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.1085 0.6179 0.6179
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0906 0.5161 0.5161
Trichomonas vaginalis DNAj/HSP40, putative 0.0006 0.0033 0.0033
Trypanosoma cruzi geranylgeranyl transferase type II beta subunit, putative 0.0463 0.2635 0.4265
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1755 1 1
Mycobacterium ulcerans chaperone protein DnaJ 0.0001 0 0.5
Plasmodium vivax DnaJ domain containing protein 0.0006 0.0033 0.0047
Onchocerca volvulus 0.0317 0.1804 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.1085 0.6179 1
Trichomonas vaginalis ras-dva small GTPase, putative 0.0058 0.0326 0.0326
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0317 0.1804 0.292
Brugia malayi DnaJ protein 0.0006 0.0033 0.0033
Echinococcus multilocularis geminin 0.0205 0.1163 0.1163
Loa Loa (eye worm) DnaJ chaperonine 0.0006 0.0033 0.0033
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.0463 0.2635 0.3782
Trichomonas vaginalis dexras1, putative 0.0058 0.0326 0.0326
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.1223 0.6968 1
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.1755 1 1
Trichomonas vaginalis rap1 and, putative 0.0058 0.0326 0.0326
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0463 0.2635 0.2635
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0317 0.1804 0.292
Trypanosoma cruzi lanosterol synthase, putative 0.0463 0.2635 0.4265
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0317 0.1804 0.1804
Entamoeba histolytica DNAJ homolog subfamily A member 2, putative 0.0006 0.0033 0.0033
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.1085 0.6179 0.6179
Entamoeba histolytica Ras family GTPase 0.0058 0.0326 0.0326
Brugia malayi DnaJ chaperonine 0.0006 0.0033 0.0033
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0317 0.1804 0.1804
Trypanosoma cruzi lanosterol synthase, putative 0.0463 0.2635 0.4265
Schistosoma mansoni hsp40 subfamily A members 124 0.0006 0.0033 0.0033
Entamoeba histolytica ras-1, putative 0.0058 0.0326 0.0326
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1085 0.6179 0.6179
Trypanosoma brucei chaperone protein DnaJ, putative 0.0006 0.0033 0.0053
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.1223 0.6968 0.6968
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0463 0.2635 0.2635
Loa Loa (eye worm) hypothetical protein 0.0042 0.0238 0.0238
Plasmodium falciparum protein farnesyltransferase subunit beta 0.1085 0.6179 0.8868
Giardia lamblia Rab geranylgeranyltransferase 0.0317 0.1804 0.2589
Entamoeba histolytica DnaJ family protein 0.0006 0.0033 0.0033
Echinococcus multilocularis ras gtpase 0.0058 0.0326 0.0326
Trypanosoma brucei hypothetical protein, conserved 0.0317 0.1804 0.292
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0317 0.1804 0.1804
Plasmodium falciparum HSP40, subfamily A 0.0006 0.0033 0.0047
Entamoeba histolytica DnaJ family protein 0.0006 0.0033 0.0033
Toxoplasma gondii DnaJ family chaperone, putative 0.0006 0.0033 0.0053
Entamoeba histolytica Ras family GTPase 0.0058 0.0326 0.0326
Trichomonas vaginalis chaperone protein DNAj, putative 0.0006 0.0033 0.0033
Trypanosoma cruzi hypothetical protein, conserved 0.0463 0.2635 0.4265
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0317 0.1804 0.292
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.1085 0.6179 0.6179
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1223 0.6968 0.6968
Loa Loa (eye worm) hypothetical protein 0.0058 0.0326 0.0326
Giardia lamblia Chaperone protein DnaJ 0.0006 0.0033 0.0047
Trichomonas vaginalis rheb, putative 0.0058 0.0326 0.0326
Trypanosoma brucei protein farnesyltransferase beta subunit 0.1085 0.6179 1
Brugia malayi RAP1B, member of RAS oncogene family 0.0042 0.0238 0.0238
Trypanosoma brucei lanosterol synthase 0.0463 0.2635 0.4265
Trypanosoma cruzi hypothetical protein, conserved 0.0317 0.1804 0.292
Echinococcus granulosus geminin 0.0205 0.1163 0.1163
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1223 0.6968 0.6968
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0317 0.1804 0.1804
Echinococcus multilocularis Ras protein Rap 1b 0.0042 0.0238 0.0238
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0317 0.1804 0.292
Schistosoma mansoni hypothetical protein 0.0205 0.1163 0.1163
Toxoplasma gondii hypothetical protein 0.0906 0.5161 0.8352
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.1223 0.6968 0.6968
Echinococcus granulosus dnaJ subfamily A 0.0006 0.0033 0.0033
Loa Loa (eye worm) Ras protein let-60 0.0058 0.0326 0.0326
Trypanosoma cruzi chaperone DNAJ protein, putative 0.0006 0.0033 0.0053
Loa Loa (eye worm) hypothetical protein 0.1223 0.6968 0.6968
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0238 0.0238
Treponema pallidum heat shock protein 0.0001 0 0.5
Echinococcus multilocularis Ras protein Rap 1b 0.0042 0.0238 0.0238
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0317 0.1804 0.292
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0463 0.2635 0.4265
Trichomonas vaginalis DNAj/HSP40, putative 0.0006 0.0033 0.0033
Schistosoma mansoni protein farnesyltransferase subunit beta 0.1085 0.6179 0.6179
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0317 0.1804 0.1804
Schistosoma mansoni hsp40 subfamily A members 124 0.0006 0.0033 0.0033
Trichomonas vaginalis GTP-binding protein rit, putative 0.0058 0.0326 0.0326
Echinococcus granulosus protein farnesyltransferase subunit beta 0.1085 0.6179 0.6179
Schistosoma mansoni hsp40 subfamily A members 124 0.0006 0.0033 0.0033
Echinococcus granulosus rho GTPase activating protein 190 0.0042 0.0238 0.0238

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1032 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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