TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.344 | Formula: C18H16N4O4
H donors: 1 H acceptors: 5 LogP: 2.22 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1cnc(nc1c1ccccc1)NN1C(=O)C=C(C1=O)C
InChi: 1S/C18H16N4O4/c1-3-26-17(25)13-10-19-18(20-15(13)12-7-5-4-6-8-12)21-22-14(23)9-11(2)16(22)24/h4-10H,3H2,1-2H3,(H,19,20,21)
InChiKey: QWMBXGSDFOVKJU-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.001	0.001
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1257	0.4606	0.4605
Leishmania major	hypothetical protein, conserved	0.0039	0.0088	0.0086
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.001	0.0015
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.006	0.0058
Echinococcus granulosus	glycyl tRNA synthetase	0.0059	0.016	0.0158
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.088	0.3205	0.9297
Wolbachia endosymbiont of Brugia malayi	formamidopyrimidine-DNA glycosylase	0.0057	0.0153	0.777
Loa Loa (eye worm)	bifunctional aminoacyl-tRNA synthetase	0.0059	0.016	0.016
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.001	0.0418
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1257	0.4606	0.4605
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.001	0.0008
Wolbachia endosymbiont of Brugia malayi	leucyl-tRNA synthetase	0.0018	0.0008	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0002	0.0002
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.2711	1	1
Echinococcus granulosus	dynactin 5 p25	0.0068	0.0196	0.0194
Mycobacterium ulcerans	transferase	0.0066	0.0186	0.0345
Entamoeba histolytica	acetyltransferase, putative	0.0068	0.0196	0.0376
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.001	1
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.0186	0.0341
Loa Loa (eye worm)	hypothetical protein	0.1257	0.4606	0.4606
Plasmodium falciparum	isoleucine--tRNA ligase, putative	0.0062	0.0174	0.0373
Onchocerca volvulus	Putative sulfate transporter	0.0198	0.0678	1
Schistosoma mansoni	carbonic anhydrase	0.1406	0.5158	0.5157
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0229	0.0792	0.2276
Mycobacterium leprae	PROBABLE TRANSFERASE	0.0066	0.0186	0.0357
Loa Loa (eye worm)	multisynthetase complex auxiliary component p43	0.0063	0.0178	0.0178
Schistosoma mansoni	carbonic anhydrase-related	0.1257	0.4606	0.4605
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1257	0.4606	0.4605
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0945	0.3447	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1257	0.4606	0.4605
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0068	0.0196	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.2711	1	1
Mycobacterium leprae	Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE)	0.0057	0.0153	0.0292
Echinococcus multilocularis	methionyl tRNA synthetase, cytoplasmic	0.0079	0.0235	0.0233
Leishmania major	carbonic anhydrase family protein, putative	0.1406	0.5158	0.5157
Mycobacterium ulcerans	integral membrane transporter	0.0032	0.006	0.0111
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1406	0.5158	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.2711	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1257	0.4606	0.4605
Plasmodium vivax	sulfate transporter, putative	0.0032	0.006	1
Schistosoma mansoni	methionine-tRNA synthetase	0.0079	0.0235	0.0233
Toxoplasma gondii	hypothetical protein	0.1257	0.4606	1
Chlamydia trachomatis	isoleucine--tRNA ligase	0.0016	0.0002	0.0101
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.001	0.1408
Schistosoma mansoni	ap endonuclease	0.0018	0.001	0.0008
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.2711	1	1
Leishmania major	carbonic anhydrase-like protein	0.2711	1	1
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0068	0.0196	0.054
Loa Loa (eye worm)	carbonic anhydrase 3	0.2711	1	1
Entamoeba histolytica	carbonic anhydrase, putative	0.1406	0.5158	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.001	0.0008
Trypanosoma brucei	carbonic anhydrase-like protein	0.2711	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0018	0.0008	0.1054
Trichomonas vaginalis	maltose O-acetyltransferase, putative	0.0066	0.0186	0.0341
Toxoplasma gondii	exonuclease III APE	0.0018	0.001	0.0018
Mycobacterium leprae	Probable transmembrane transport protein	0.0229	0.0792	0.1532
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.2711	1	1
Echinococcus multilocularis	carbonic anhydrase	0.1257	0.4606	0.4605
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0088	0.0086
Entamoeba histolytica	bacterial transferase hexapeptide family protein	0.0039	0.0088	0.0166
Echinococcus granulosus	carbonic anhydrase	0.1257	0.4606	0.4605
Echinococcus multilocularis	carbonic anhydrase	0.1257	0.4606	0.4605
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.2711	1	1
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0756	0.2745	0.7959
Entamoeba histolytica	ankyrin, putative	0.0068	0.0196	0.0376
Wolbachia endosymbiont of Brugia malayi	carbonic anhydrase	0.0039	0.0088	0.4423
Schistosoma mansoni	carbonic anhydrase-related	0.1257	0.4606	0.4605
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.001	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0223	0.0223
Schistosoma mansoni	glycyl-tRNA synthetase	0.0059	0.016	0.0158
Schistosoma mansoni	hypothetical protein	0.1257	0.4606	0.4605
Trichomonas vaginalis	conserved hypothetical protein	0.1471	0.54	1
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.006	0.0058
Treponema pallidum	isoleucyl-tRNA synthetase	0.0016	0.0002	0.0107
Chlamydia trachomatis	sulfate transporter	0.0032	0.006	0.2547
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.001	0.0015
Plasmodium falciparum	carbonic anhydrase	0.1257	0.4606	1
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0068	0.0196	1
Mycobacterium tuberculosis	Possible DNA glycosylase	0.0057	0.0153	0.0414
Loa Loa (eye worm)	hypothetical protein	0.2406	0.8867	0.8867
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0032	0.006	0.0111
Mycobacterium tuberculosis	Possible siderophore-binding protein	0.0039	0.0088	0.0226
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.001	0.0008
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0088	0.0163
Echinococcus granulosus	carbonic anhydrase	0.1257	0.4606	0.4605
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0032	0.006	0.0125
Mycobacterium ulcerans	isoleucyl-tRNA synthetase	0.0016	0.0002	0.0004
Trichomonas vaginalis	conserved hypothetical protein	0.1471	0.54	1
Echinococcus multilocularis	leucyl tRNA synthetase	0.0018	0.0008	0.0006
Echinococcus granulosus	carbonic anhydrase II	0.2711	1	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.001	0.0019
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.001	0.0016
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0088	0.0086
Brugia malayi	methionyl-tRNA synthetase	0.0075	0.0223	0.022
Mycobacterium ulcerans	formamidopyrimidine-DNA glycosylase	0.0057	0.0153	0.0283
Loa Loa (eye worm)	hypothetical protein	0.1257	0.4606	0.4606
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.001	0.0008
Schistosoma mansoni	carbonic anhydrase-related	0.1257	0.4606	0.4605
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.001	0.0471
Brugia malayi	glycyl-tRNA synthetase	0.0059	0.016	0.0158
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1257	0.4606	0.4606
Mycobacterium tuberculosis	Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase)	0.0057	0.0153	0.0414
Schistosoma mansoni	leucyl-tRNA synthetase	0.0018	0.0008	0.0006
Mycobacterium ulcerans	transmembrane carbonic anhydrase, SulP	0.0032	0.006	0.0111
Echinococcus granulosus	methionyl tRNA synthetase cytoplasmic	0.0079	0.0235	0.0233
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0032	0.006	0.0058
Mycobacterium ulcerans	carbonic anhydrase	0.1406	0.5158	0.9552
Echinococcus multilocularis	carbonic anhydrase II	0.2711	1	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.001	0.0018
Onchocerca volvulus		0.0198	0.0678	1
Entamoeba histolytica	methionyl-tRNA synthetase, putative	0.0075	0.0223	0.0427
Loa Loa (eye worm)	glycyl-tRNA synthetase	0.0059	0.016	0.016
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0088	0.0086
Echinococcus multilocularis	carbonic anhydrase	0.1257	0.4606	0.4605
Leishmania major	leucyl-tRNA synthetase, putative	0.0018	0.0008	0.0006
Brugia malayi	bifunctional aminoacyl-tRNA synthetase	0.0059	0.016	0.0158
Treponema pallidum	methionyl-tRNA synthetase	0.0075	0.0223	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.001	0.0008
Echinococcus granulosus	carbonic anhydrase	0.1257	0.4606	0.4605
Mycobacterium ulcerans	carbonic anhydrase	0.1471	0.54	1
Schistosoma mansoni	ap endonuclease	0.0018	0.001	0.0008
Chlamydia trachomatis	methionine--tRNA ligase	0.0079	0.0235	1
Schistosoma mansoni	carbonic anhydrase	0.1257	0.4606	0.4605
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0032	0.006	0.0125
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.001	0.0008
Mycobacterium ulcerans	formamidopyrimidine-DNA glycosylase	0.0057	0.0153	0.0283
Echinococcus multilocularis	glycyl tRNA synthetase	0.0059	0.016	0.0158
Loa Loa (eye worm)	isoleucyl-tRNA synthetase	0.0016	0.0002	0.0002

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.2 uM	Inhibition of AP-1 and NF-kB-mediated transcriptional activation in Jurkat cells	ChEMBL.	12182863
IC50 (functional)	= 1.2 uM	Inhibition of AP-1 and NF-kB-mediated transcriptional activation in Jurkat cells	ChEMBL.	12182863

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	12182863

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 142978