Detailed information for compound 1418717

Basic information

Technical information
  • TDR Targets ID: 1418717
  • Name: 3-dimethylaminopropyl benzoate
  • MW: 207.269 | Formula: C12H17NO2
  • H donors: 0 H acceptors: 1 LogP: 2.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCOC(=O)c1ccccc1)C
  • InChi: 1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3
  • InChiKey: HYFRSDYVPRIFOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzoic acid 3-dimethylaminopropyl ester
  • 25314-80-1
  • CHEBI:34327
  • MLS000532705
  • SMR000140143
  • 3-(Dimethylamino)propyl benzoate
  • C14168
  • BIM-0047932.P001
  • CBMicro_047948

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0586 0.0158
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0434 0.17
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0996 0.4427
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2142 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1044 1
Loa Loa (eye worm) glutaminase 0.0269 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1199 0.1097
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1044 0.4662
Schistosoma mansoni hypothetical protein 0.0025 0.0257 0.0257
Brugia malayi Inositol-1 0.0045 0.1044 0.0637
Brugia malayi glutaminase DH11.1 0.0269 1 1
Schistosoma mansoni glutaminase 0.0269 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.5022 0.4796
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1199 0.0799
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1044 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0857 0.5
Onchocerca volvulus 0.0233 0.8567 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1199 0.1097
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0257 0.0145
Schistosoma mansoni inositol monophosphatase 0.0045 0.1044 0.1044
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0085 0.0085
Brugia malayi Bromodomain containing protein 0.0046 0.111 0.0706
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5022 0.4964
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.035 0.1287
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.1044 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.132 0.1219
Loa Loa (eye worm) inositol-1 0.0045 0.1044 0.094
Echinococcus granulosus histone lysine methyltransferase setb 0.005 0.1257 0.5699
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.005 0.1257 0.5699
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.035 0.035
Loa Loa (eye worm) hypothetical protein 0.0049 0.1227 0.1126
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.035 0.1287
Schistosoma mansoni bromodomain containing protein 0.0076 0.2315 0.2315
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.1044 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.7437 0.7408
Schistosoma mansoni zinc finger protein 0.0024 0.0206 0.0206
Schistosoma mansoni hypothetical protein 0.0033 0.0586 0.0586
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.1257 0.1257
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5022 0.4964
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1199 0.0799
Mycobacterium ulcerans glutaminase 0.0269 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.1257 0.1257
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0996 0.4427
Brugia malayi Pre-SET motif family protein 0.0205 0.7437 0.7321
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1044 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0586 0.0477
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2142 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0857 0.5
Schistosoma mansoni inositol monophosphatase 0.0045 0.1044 0.1044
Brugia malayi Bromodomain containing protein 0.0091 0.288 0.2557
Loa Loa (eye worm) hypothetical protein 0.0046 0.1113 0.101
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1044 1
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1044 0.4662
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0434 0.0434
Echinococcus granulosus zinc finger protein 0.0024 0.0206 0.0592
Loa Loa (eye worm) hypothetical protein 0.005 0.1257 0.1156
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.1044 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0434 0.0434
Plasmodium vivax SET domain protein, putative 0.0029 0.0434 0.5
Trichomonas vaginalis set domain proteins, putative 0.0233 0.8567 0.84
Echinococcus multilocularis zinc finger protein 0.0024 0.0206 0.0592
Trichomonas vaginalis glutaminase, putative 0.0269 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0391 0.1491
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0085 0.0085
Loa Loa (eye worm) hypothetical protein 0.0085 0.2674 0.2589
Brugia malayi PHD-finger family protein 0.003 0.0464 0.0031

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 1.7783 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] 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
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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