TDR Targets

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

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 mansoni	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
Candida albicans	Mitochondrial aldehyde dehydrogenase	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	Mitochondrial aldehyde dehydrogenase	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
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	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
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	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
Mycobacterium ulcerans	aldehyde dehydrogenase	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
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Neospora caninum	hypothetical protein	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
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	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
Schistosoma mansoni	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
Candida albicans	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

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 %

Ranking Plot

Putative Targets List

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

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

ChEMBL: CHEMBL1441112

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1348750