TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.346 | Formula: C18H17N3O3
H donors: 1 H acceptors: 2 LogP: 4.34 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)N=Nc1c(O)n(c2c1cccc2)Cc1ccccc1
InChi: 1S/C18H17N3O3/c1-2-24-18(23)20-19-16-14-10-6-7-11-15(14)21(17(16)22)12-13-8-4-3-5-9-13/h3-11,22H,2,12H2,1H3
InChiKey: ARZPOSGSZYWULA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
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
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	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
Neospora caninum	hypothetical protein	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 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	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
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], 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
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	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
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, 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
Candida albicans	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
Schistosoma mansoni	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
Mycobacterium ulcerans	aldehyde dehydrogenase	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, mitochondrial precursor, 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

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
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0084	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.206	0.206
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.004	0.3546	0.3546
Mycobacterium ulcerans	proteasome PrcB	0.0084	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.8407	0.8407
Giardia lamblia	Proteasome subunit beta type 2	0.004	0.3546	0.3546
Giardia lamblia	Proteasome subunit beta type 1	0.0065	0.7224	0.7224
Toxoplasma gondii	proteasome subunit beta type, putative	0.0084	1	1
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.004	0.3546	0.3546
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.8407	0.8407
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.0065	0.7224	0.7224
Leishmania major	proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative	0.0065	0.7224	0.7224
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.8407	0.8407
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.004	0.3546	0.3546
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.004	0.3546	0.3546
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.206	0.206
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.004	0.3546	0.3546
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.004	0.3546	0.3546
Onchocerca volvulus	Notchless protein homolog	0.0017	0	0.5
Brugia malayi	hypothetical protein	0.002	0.0463	0.0463
Plasmodium falciparum	proteasome subunit beta type-5	0.0084	1	1
Entamoeba histolytica	proteasome subunit beta type 1, putative	0.0065	0.7224	0.7224
Leishmania major	proteasome beta 5 subunit, putative	0.0084	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.206	0.206
Plasmodium falciparum	proteasome subunit beta type-1, putative	0.0065	0.7224	0.7224
Leishmania major	proteasome beta 2 subunit, putative	0.004	0.3546	0.3546
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0084	1	1
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0084	1	1
Loa Loa (eye worm)	proteasome subunit beta type 2	0.004	0.3546	0.3546
Loa Loa (eye worm)	proteasome subunit beta type 1	0.0065	0.7224	0.7224
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.8407	0.8407
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0017	0	0.5
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0065	0.7224	0.7224
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.8407	0.8407
Leishmania major	hypothetical protein, conserved	0.003	0.206	0.206
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.004	0.3546	0.3546
Trypanosoma brucei	proteasome beta 6 subunit	0.0065	0.7224	0.7224
Brugia malayi	hypothetical protein	0.003	0.206	0.206
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0084	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.206	0.206
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.004	0.3546	0.3546
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0065	0.7224	0.7224
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.8407	0.8407
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.206	0.206
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.8407	0.8407
Brugia malayi	proteasome subunit beta type 2	0.004	0.3546	0.3546
Trypanosoma cruzi	20S proteasome subunit	0.004	0.3546	0.3546
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.206	0.206
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0084	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.8407	0.8407
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0084	1	1
Plasmodium vivax	proteasome subunit beta type-2, putative	0.004	0.3546	0.3546
Echinococcus granulosus	proteasome prosome macropain	0.0084	1	1
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0084	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.206	0.206
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.206	0.206
Brugia malayi	proteasome subunit beta type 1	0.0065	0.7224	0.7224
Toxoplasma gondii	proteasome subunit beta type 1, putative	0.0065	0.7224	0.7224
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.8407	0.8407
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0065	0.7224	0.7224
Plasmodium vivax	proteasome subunit beta type-1, putative	0.0065	0.7224	0.7224
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.004	0.3546	0.3546
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.004	0.3546	0.3546
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0084	1	1
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0084	1	1
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0065	0.7224	0.7224
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0084	1	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0073	0.8407	0.8407
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.004	0.3546	0.3546
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0084	1	1
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0065	0.7224	0.7224
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0084	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5623 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 8.9125 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)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	26.8545 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Saccharomyces cerevisiae	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: CHEMBL1380722
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 874917