Detailed information for compound 1348750

Basic information

Technical information
  • TDR Targets ID: 1348750
  • Name: N-[4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]acet amide chloride
  • MW: 306.787 | Formula: C16H19ClN2O2
  • H donors: 1 H acceptors: 1 LogP: 2.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)OCCC[n+]1ccccc1.[Cl-]
  • InChi: 1S/C16H18N2O2.ClH/c1-14(19)17-15-6-8-16(9-7-15)20-13-5-12-18-10-3-2-4-11-18;/h2-4,6-11H,5,12-13H2,1H3;1H
  • InChiKey: RJSMMRSGOMOJHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[3-(1-pyridin-1-iumyl)propoxy]phenyl]acetamide chloride
  • N-[4-(3-pyridin-1-ium-1-ylpropoxy)phenyl]ethanamide chloride
  • MLS000712398
  • SMR000282165

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DNA ligase IV 0.001 0.0448 0.035
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.5261 0.5212
Brugia malayi hypothetical protein 0.001 0.0448 0.035
Schistosoma mansoni serine/threonine protein kinase 0.0087 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.2116 0.2453
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.1395 0.1575
Treponema pallidum DNA ligase (lig) 0.001 0.0448 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.1161 0.1071
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0073 0.83 0.8283
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0448 0.0423
Loa Loa (eye worm) hypothetical protein 0.0017 0.1395 0.1307
Plasmodium falciparum proteasome subunit beta type-5 0.0073 0.83 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.2116 0.2453
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.1395 0.1307
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0.0448 0.0422
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.1395 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0448 0.035
Loa Loa (eye worm) hypothetical protein 0.0017 0.1395 0.1307
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.2116 0.2453
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8315 0.8298
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0073 0.83 0.8283
Loa Loa (eye worm) hypothetical protein 0.0023 0.2116 0.2035
Echinococcus granulosus dual specificity 0.0087 1 1
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0448 0.0422
Brugia malayi AMP-binding enzyme family protein 0.0023 0.2116 0.2035
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.3363 0.3295
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.1161 0.1071
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0448 0.035
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.2116 0.2035
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0073 0.83 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8315 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0073 0.83 0.8283
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.8315 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0087 1 1
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0448 0.035
Brugia malayi hypothetical protein 0.001 0.0448 0.035
Mycobacterium ulcerans hypothetical protein 0.0023 0.2116 0.2453
Echinococcus multilocularis GPCR, family 2 0.0015 0.1161 0.1071
Loa Loa (eye worm) hypothetical protein 0.001 0.0448 0.035
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8315 0.8298
Onchocerca volvulus 0.001 0.0448 0.1722
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0448 0.0423
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0448 0.0423
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1278 0.1433
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0073 0.83 0.9982
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.2116 0.2453
Entamoeba histolytica hypothetical protein 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0448 0.035
Schistosoma mansoni hypothetical protein 0.0015 0.1161 0.1071
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 1 1
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0448 0.035
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.2116 0.2453
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.1161 0.1071
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0448 0.035
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0448 0.0423
Entamoeba histolytica protein kinase, putative 0.0087 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.1161 0.1071
Echinococcus granulosus replication factor c subunit 1 0.001 0.0448 0.035
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.0448 0.0423
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.8315 0.8298
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.0448 0.0423
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.2116 0.2116
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0448 0.0423
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0448 0.035
Loa Loa (eye worm) hypothetical protein 0.0023 0.2116 0.2035
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1278 0.1433
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0073 0.83 0.8283
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1278 0.1433
Loa Loa (eye worm) hypothetical protein 0.0087 0.9945 0.9944
Toxoplasma gondii proteasome subunit beta type, putative 0.0073 0.83 0.9982
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.2116 0.2035
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.2116 0.2116
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.1161 0.1071
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0073 0.83 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.1161 0.1071
Brugia malayi DKFZp564C0469 protein 0.001 0.0448 0.035
Plasmodium vivax replication factor C subunit 1, putative 0.001 0.0448 0.0423
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8315 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.1395 0.1578
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.2116 0.2457
Schistosoma mansoni hypothetical protein 0.0015 0.1161 0.1071
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0448 0.035
Schistosoma mansoni hypothetical protein 0.0033 0.3363 0.3295
Schistosoma mansoni topbp1 0.001 0.0448 0.035
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.1395 0.1578
Leishmania major proteasome beta 5 subunit, putative 0.0073 0.83 0.8283
Entamoeba histolytica protein kinase domain containing protein 0.0087 1 1
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.0448 0.0423
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.0448 0.035
Loa Loa (eye worm) hypothetical protein 0.001 0.0448 0.035
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.2116 0.2453
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0073 0.83 0.83
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.0448 0.0422
Brugia malayi AMP-binding enzyme family protein 0.0023 0.2116 0.2035
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0073 0.83 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.2116 0.2453
Brugia malayi Proteasome A-type and B-type family protein 0.0073 0.83 0.8283
Loa Loa (eye worm) hypothetical protein 0.0087 0.9945 0.9944
Brugia malayi AMP-binding enzyme family protein 0.0023 0.2116 0.2035
Loa Loa (eye worm) hypothetical protein 0.0017 0.1395 0.1307
Entamoeba histolytica protein kinase, putative 0.0087 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.5261 0.5212
Loa Loa (eye worm) hypothetical protein 0.0023 0.2116 0.2035
Loa Loa (eye worm) hypothetical protein 0.0033 0.3363 0.3295
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.2116 0.2035
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.2116 0.2457
Entamoeba histolytica hypothetical protein 0.001 0.0448 0.0448
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0073 0.83 0.8283
Echinococcus multilocularis dual specificity 0.0087 1 1
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0007 0.0101 0.0101
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0448 0.035
Echinococcus granulosus GPCR family 2 0.0015 0.1161 0.1071
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.8315 1
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0448 0.0423
Echinococcus granulosus nibrin 0.001 0.0448 0.035
Plasmodium vivax proteasome subunit beta type-5, putative 0.0073 0.83 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.2116 0.2453
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.1395 0.1575
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0448 0.0423
Loa Loa (eye worm) hypothetical protein 0.0017 0.1395 0.1307
Echinococcus granulosus proteasome prosome macropain 0.0073 0.83 0.8283
Schistosoma mansoni hypothetical protein 0.0015 0.1161 0.1071
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.2116 0.2116
Echinococcus multilocularis nibrin 0.001 0.0448 0.035
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.8315 0.8298
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.2116 0.2453
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0087 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0073 0.83 0.8283
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.0448 0.035
Schistosoma mansoni hypothetical protein 0.0015 0.1161 0.1071
Brugia malayi topoisomerase 0.001 0.0448 0.035
Onchocerca volvulus 0.0023 0.2116 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8315 1
Mycobacterium ulcerans proteasome PrcB 0.0073 0.83 0.9982
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.1278 0.1433
Trichomonas vaginalis conserved hypothetical protein 0.001 0.0448 0.0423
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0087 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.1161 0.1071
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.8315 0.8298
Schistosoma mansoni topbp1 0.001 0.0448 0.035
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.5261 0.5212
Loa Loa (eye worm) hypothetical protein 0.001 0.0448 0.035
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.0448 0.0448
Loa Loa (eye worm) hypothetical protein 0.001 0.0448 0.035
Loa Loa (eye worm) hypothetical protein 0.0049 0.5261 0.5212
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.0448 0.0423
Brugia malayi Latrophilin receptor protein 2 0.0015 0.1161 0.1071

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 3.6964 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) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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