TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 339.345 | Formula: C18H17N3O4
H donors: 2 H acceptors: 4 LogP: 2.38 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)OCc1c(C)noc1C)Nc1ncccc1O
InChi: 1S/C18H17N3O4/c1-11-15(12(2)25-21-11)10-24-14-7-5-13(6-8-14)18(23)20-17-16(22)4-3-9-19-17/h3-9,22H,10H2,1-2H3,(H,19,20,23)
InChiKey: QNLWGPUBUFQCER-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
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	histone deacetylase 3	0.0064	0.0555	0.0555
Brugia malayi	Matrixin family protein	0.0104	0.0968	0.3836
Plasmodium falciparum	glutathione reductase	0.0037	0.0281	0.4784
Brugia malayi	Histone deacetylase 1	0.0064	0.0555	0.2198
Echinococcus multilocularis	histone deacetylase 6	0.0018	0.0085	0.0085
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0085	0.0773	0.6341
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0377	0.3789	1
Toxoplasma gondii	histone deacetylase HDAC3	0.0064	0.0555	1
Echinococcus multilocularis	histone deacetylase	0.0018	0.0085	0.0085
Schistosoma mansoni	hypothetical protein	0.0147	0.1415	1
Brugia malayi	Matrixin family protein	0.0104	0.0968	0.3836
Mycobacterium tuberculosis	Probable dehydrogenase	0.0085	0.0773	0.6341
Onchocerca volvulus	Matrix metalloproteinase homolog	0.023	0.2272	0.9002
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0018	0.0085	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0555	0.2198
Leishmania major	histone deacetylase, putative	0.0064	0.0555	1
Leishmania major	histone deacetylase, putative	0.0064	0.0555	1
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.0085	0.1039
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0085	0.0773	0.6341
Schistosoma mansoni	histone deacetylase 4 5	0.0018	0.0085	0.06
Trichomonas vaginalis	histone deacetylase, putative	0.0064	0.0555	0.2309
Brugia malayi	Pre-SET motif family protein	0.0205	0.2009	0.796
Trypanosoma cruzi	histone deacetylase 1, putative	0.0064	0.0555	1
Brugia malayi	Matrixin family protein	0.0251	0.2486	0.985
Plasmodium vivax	histone deacetylase 1, putative	0.0064	0.0555	1
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0104	0.0968	0.6839
Echinococcus multilocularis	histone deacetylase 6	0.0018	0.0085	0.0085
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.0281	0.4784
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.2009	0.796
Schistosoma mansoni	histone deacetylase 4 5	0.0018	0.0085	0.06
Brugia malayi	Pre-SET motif family protein	0.0029	0.02	0.0794
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0094	0.0871	0.228
Schistosoma mansoni	polycystin 1-related	0.0027	0.0173	0.1225
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0085	0.0337
Plasmodium vivax	SET domain protein, putative	0.0029	0.02	0.3241
Echinococcus multilocularis	muscleblind protein 1	0.0147	0.1413	0.1413
Echinococcus granulosus	histone deacetylase 1	0.0064	0.0555	0.1464
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0085	0.0773	0.6341
Treponema pallidum	NADH oxidase	0.0013	0.003	0.5
Toxoplasma gondii	histone deacetylase HDAC2	0.0064	0.0555	1
Schistosoma mansoni	histone deacetylase	0.0064	0.0555	0.3919
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.02	0.1415
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0013	0.003	0.5
Leishmania major	histone deacetylase, putative	0.0018	0.0085	0.1039
Loa Loa (eye worm)	histone deacetylase	0.0018	0.0085	0.0337
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0189	0.0499
Trypanosoma brucei	histone deacetylase 2	0.0018	0.0085	0.1039
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.02	0.02
Trypanosoma cruzi	histone deacetylase 1, putative	0.0064	0.0555	1
Brugia malayi	Pax transcription factor protein 2	0.0255	0.2524	1
Plasmodium falciparum	histone deacetylase 2	0.0018	0.0085	0.1039
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0281	0.1114
Brugia malayi	Thioredoxin reductase	0.0037	0.0281	0.1114
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0013	0.003	0.008
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0013	0.003	0.0121
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0126	0.1201	0.476
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0968	0.3836
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0304	0.3037	1
Schistosoma mansoni	histone deacetylase hda2	0.0018	0.0085	0.06
Trichomonas vaginalis	histone deacetylase, putative	0.0064	0.0555	0.2309
Onchocerca volvulus	Matrilysin homolog	0.023	0.2272	0.9002
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0085	0.0773	0.6341
Brugia malayi	Matrixin family protein	0.0104	0.0968	0.3836
Schistosoma mansoni	histone deacetylase	0.0064	0.0555	0.3919
Brugia malayi	glutathione reductase	0.0037	0.0281	0.1114
Echinococcus granulosus	histone deacetylase 3	0.0064	0.0555	0.1464
Mycobacterium ulcerans	hydrolase	0.0126	0.1201	1
Loa Loa (eye worm)	matrixin family protein	0.023	0.2272	0.9002
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0064	0.0555	0.2309
Echinococcus granulosus	histone deacetylase	0.0018	0.0085	0.0224
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0094	0.0871	0.7175
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0281	0.1114
Plasmodium vivax	histone deacetylase, putative	0.0018	0.0085	0.1039
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.02	0.1415
Plasmodium falciparum	thioredoxin reductase	0.0037	0.0281	0.4784
Echinococcus multilocularis	histone deacetylase 8	0.0018	0.0085	0.0085
Mycobacterium leprae	PROBABLE HYDROLASE	0.0126	0.1201	1
Trichomonas vaginalis	histone deacetylase, putative	0.0064	0.0555	0.2309
Echinococcus granulosus	histone deacetylase 7	0.0018	0.0085	0.0224
Trypanosoma brucei	histone deacetylase 4	0.0018	0.0085	0.1039
Plasmodium vivax	histone deacetylase 2, putative	0.0018	0.0085	0.1039
Trypanosoma brucei	trypanothione reductase	0.0037	0.0281	0.4784
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0281	0.4784
Loa Loa (eye worm)	pax transcription factor protein 2	0.0255	0.2524	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0094	0.0871	0.7175
Onchocerca volvulus		0.0255	0.2524	1
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.0085	0.1039
Loa Loa (eye worm)	histone deacetylase 1	0.0064	0.0555	0.2198
Trypanosoma brucei	histone deacetylase 3	0.0018	0.0085	0.1039
Trichomonas vaginalis	set domain proteins, putative	0.0233	0.2301	1
Leishmania major	histone deacetylase, putative	0.0018	0.0085	0.1039
Echinococcus multilocularis	histone deacetylase 7	0.0018	0.0085	0.0085
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0086	0.0782	0.5524
Plasmodium vivax	histone deacetylase, putative	0.0018	0.0085	0.1039
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0377	0.3789	0.3789
Toxoplasma gondii	histone deacetylase HDAC1	0.0018	0.0085	0.1039
Trichomonas vaginalis	histone deacetylase, putative	0.0064	0.0555	0.2309
Echinococcus granulosus	histone deacetylase 6	0.0018	0.0085	0.0224
Trypanosoma brucei	histone deacetylase, putative	0.0018	0.0085	0.1039
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.0085	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0029	0.02	0.0794
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.0085	0.1039
Onchocerca volvulus		0.0147	0.1415	0.5608
Brugia malayi	Matrixin family protein	0.0104	0.0968	0.3836
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.02	0.0529
Schistosoma mansoni	histone deacetylase hda2	0.0018	0.0085	0.06
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.02	0.02
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1385	0.5488
Giardia lamblia	Histone deacetylase	0.0064	0.0555	1
Brugia malayi	Hemopexin family protein	0.0147	0.1415	0.5608
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.02	0.1415
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.02	0.1415
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0281	0.4784
Echinococcus granulosus	muscleblind protein	0.0147	0.1413	0.3728
Echinococcus multilocularis	histone deacetylase 6	0.0018	0.0085	0.0085
Trichomonas vaginalis	histone deacetylase, putative	0.0064	0.0555	0.2309
Loa Loa (eye worm)	histone deacetylase 7A	0.0018	0.0085	0.0337
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0126	0.1201	1
Onchocerca volvulus	Matrilysin homolog	0.0104	0.0968	0.3836
Loa Loa (eye worm)	matrixin family protein	0.0251	0.2486	0.985
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0968	0.3836
Toxoplasma gondii	histone deacetylase HDAC5	0.0018	0.0085	0.1039
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0286	0.0756
Toxoplasma gondii	histone deacetylase HDAC4	0.0018	0.0085	0.1039
Brugia malayi	Muscleblind-like protein	0.0147	0.1413	0.5599
Onchocerca volvulus		0.0029	0.02	0.0794
Brugia malayi	histone deacetylase 1 (HD1)	0.0064	0.0555	0.2198
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0013	0.003	0.003
Brugia malayi	histone deacetylase 11	0.0018	0.0085	0.0337
Plasmodium falciparum	histone deacetylase 1	0.0064	0.0555	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1413	0.5599
Echinococcus granulosus	histone deacetylase 6	0.0018	0.0085	0.0224
Entamoeba histolytica	histone deacetylase, putative	0.0064	0.0555	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0281	0.4784
Loa Loa (eye worm)	histone deacetylase 11	0.0018	0.0085	0.0337
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1385	0.5488
Brugia malayi	histone deacetylase 3 (HD3)	0.0064	0.0555	0.2198
Echinococcus multilocularis	histone deacetylase 1	0.0064	0.0555	0.0555
Brugia malayi	MH2 domain containing protein	0.0144	0.1385	0.5488
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0064	0.0555	0.2309
Schistosoma mansoni	histone deacetylase 1 2 3	0.0018	0.0085	0.06
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0968	0.3836
Trypanosoma brucei	histone deacetylase 1	0.0064	0.0555	1
Brugia malayi	Histone deacetylase family protein	0.0018	0.0085	0.0337
Leishmania major	trypanothione reductase	0.0037	0.0281	0.4784
Mycobacterium tuberculosis	Probable reductase	0.0085	0.0773	0.6341
Onchocerca volvulus		0.0233	0.2301	0.9116
Echinococcus multilocularis	muscleblind protein	0.0147	0.1413	0.1413
Trichomonas vaginalis	histone deacetylase, putative	0.0064	0.0555	0.2309
Loa Loa (eye worm)	histone deacetylase 3	0.0064	0.0555	0.2198
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.0871	0.7175
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.0281	0.2142
Plasmodium falciparum	histone deacetylase, putative	0.0018	0.0085	0.1039
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1201	0.476
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0013	0.003	0.0215
Echinococcus granulosus	histone deacetylase 6	0.0018	0.0085	0.0224
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.02	0.3241
Loa Loa (eye worm)	hypothetical protein	0.0147	0.1413	0.5599
Loa Loa (eye worm)	matrix metalloproteinase	0.0104	0.0968	0.3836
Brugia malayi	Histone deacetylase family protein	0.0018	0.0085	0.0337
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0286	0.0286
Onchocerca volvulus		0.0104	0.0968	0.3836
Echinococcus granulosus	histone deacetylase 8	0.0018	0.0085	0.0224
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0064	0.0555	0.2309
Trypanosoma cruzi	histone deacetylase, putative	0.0018	0.0085	0.1039

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 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)	7.3753 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	8.1961 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	11.6891 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)	23.0999 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)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory)	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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1706016

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 1515668