TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 264.28 | Formula: C12H16N4O3
H donors: 3 H acceptors: 4 LogP: 0.05 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OCC1OC(CC1O)n1cnc2c1nccc2NC
InChi: 1S/C12H16N4O3/c1-13-7-2-3-14-12-11(7)15-6-16(12)10-4-8(18)9(5-17)19-10/h2-3,6,8-10,17-18H,4-5H2,1H3,(H,13,14)
InChiKey: XZXFBEVZWYHRTC-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
Entamoeba histolytica	adenosine deaminase, putative	0.0104	0.0053	1
Trypanosoma cruzi	ribonuclease H1, putative	0.0639	0.0696	0.3093
Echinococcus granulosus	histone lysine methyltransferase setb	0.0062	0.0003	0.0007
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1898	0.2206	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0076	0.002	0.0047
Schistosoma mansoni	carbonic anhydrase-related	0.0387	0.0393	0.1065
Giardia lamblia	Ribonuclease H	0.0639	0.0696	0.5
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0639	0.0696	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0097	0.0045	0.0114
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0097	0.0045	0.0122
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0115	0.0067	0.0182
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0824	0.0918	0.2495
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0429	0.0444	0.1204
Schistosoma mansoni	carbonic anhydrase-related	0.0387	0.0393	0.1065
Trichomonas vaginalis	conserved hypothetical protein	0.0268	0.0251	0.3071
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0824	0.0918	0.4106
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.0093	0.0246
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0564	0.0605	0.1644
Trypanosoma brucei	ribonuclease H1	0.0639	0.0696	0.0678
Schistosoma mansoni	lipoxygenase	0.019	0.0156	0.0419
Trypanosoma brucei	hypothetical protein, conserved	0.0694	0.0761	0.0743
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.2664	0.3126	0.8519
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.019	0.0156	0.0419
Brugia malayi	hypothetical protein	0.0076	0.002	0.0047
Echinococcus multilocularis	thymidylate synthase	0.0564	0.0605	0.1644
Trichomonas vaginalis	set domain proteins, putative	0.0489	0.0515	0.7185
Toxoplasma gondii	ribonuclease HI protein	0.0639	0.0696	0.3147
Echinococcus multilocularis	ribonuclease H1	0.0639	0.0696	0.1891
Echinococcus granulosus	carbonic anhydrase	0.0387	0.0393	0.1072
Loa Loa (eye worm)	hypothetical protein	0.0387	0.0393	0.1065
Echinococcus multilocularis	carbonic anhydrase	0.0387	0.0393	0.1065
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.3117	0.3669	1
Brugia malayi	Dihydrofolate reductase	0.3117	0.3669	1
Echinococcus multilocularis	carbonic anhydrase	0.0387	0.0393	0.1065
Schistosoma mansoni	phosphoglucomutase	0.0639	0.0696	0.1891
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0824	0.0918	0.2495
Brugia malayi	bZIP transcription factor family protein	0.0097	0.0045	0.0114
Loa Loa (eye worm)	hypothetical protein	0.0387	0.0393	0.1065
Trypanosoma brucei	unspecified product	0.0694	0.0761	0.0743
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0387	0.0393	0.1065
Echinococcus multilocularis	jun protein	0.0097	0.0045	0.0114
Leishmania major	carbonic anhydrase-like protein	0.0824	0.0918	0.4106
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0824	0.0918	0.2495
Onchocerca volvulus	Ribonuclease H1 homolog	0.0639	0.0696	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0076	0.002	0.0047
Echinococcus granulosus	carbonic anhydrase	0.0387	0.0393	0.1072
Chlamydia trachomatis	dihydrofolate reductase	0.3117	0.3669	0.5
Treponema pallidum	ribonuclease H (rnhA)	0.0639	0.0696	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0824	0.0918	0.4106
Onchocerca volvulus		0.0489	0.0515	0.739
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0115	0.0067	0.0175
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.0093	0.0246
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1898	0.2206	1
Brugia malayi	RNase H family protein	0.0639	0.0696	0.1891
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0387	0.0393	0.1065
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0387	0.0393	0.1065
Loa Loa (eye worm)	hypothetical protein	0.007	0.0013	0.0027
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0694	0.0761	0.0743
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1898	0.2206	0.219
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0053	0.0138
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0104	0.0053	0.0229
Schistosoma mansoni	phosphoglucomutase	0.0639	0.0696	0.1891
Loa Loa (eye worm)	hypothetical protein	0.007	0.0013	0.0027
Mycobacterium tuberculosis	Hypothetical protein	0.0268	0.0251	0.0546
Onchocerca volvulus	Adenosine deaminase homolog	0.0104	0.0053	0.0729
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0076	0.002	0.0047
Echinococcus granulosus	jun protein	0.0097	0.0045	0.0122
Schistosoma mansoni	phosphoglucomutase	0.0639	0.0696	0.1891
Brugia malayi	RNase H family protein	0.0639	0.0696	0.1891
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0268	0.0251	0.1056
Schistosoma mansoni	dihydrofolate reductase	0.3117	0.3669	1
Toxoplasma gondii	hypothetical protein	0.0387	0.0393	0.1773
Loa Loa (eye worm)	hypothetical protein	0.007	0.0013	0.0027
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0387	0.0393	0.1065
Trypanosoma brucei	ingi protein (ORF1)	0.0694	0.0761	0.0743
Mycobacterium ulcerans	thymidylate synthase	0.0564	0.0605	0.1527
Echinococcus granulosus	survival motor neuron protein 1	0.0231	0.0206	0.0561
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0824	0.0918	0.2495
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.3117	0.3669	1
Schistosoma mansoni	adenosine deaminase-related	0.0104	0.0053	0.0138
Schistosoma mansoni	hypothetical protein	0.2398	0.2806	0.7647
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0387	0.0393	0.1065
Trypanosoma cruzi	ribonuclease H1, putative	0.0639	0.0696	0.3093
Leishmania major	ribonuclease H1, putative	0.0639	0.0696	0.3093
Plasmodium vivax	adenosine deaminase, putative	0.0104	0.0053	0.0229
Echinococcus granulosus	adenosine deaminase	0.0104	0.0053	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0206	0.0554
Echinococcus granulosus	carbonic anhydrase	0.0387	0.0393	0.1072
Echinococcus multilocularis	adenosine deaminase	0.0104	0.0053	0.0138
Trypanosoma brucei	ingi protein (ORF1)	0.0694	0.0761	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0042	0.0106
Brugia malayi	Pre-SET motif family protein	0.0429	0.0444	0.1204
Brugia malayi	RNase H family protein	0.0639	0.0696	0.1891
Echinococcus granulosus	dihydrofolate reductase	0.3117	0.3669	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1898	0.2206	1
Loa Loa (eye worm)	hypothetical protein	0.0387	0.0393	0.1065
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0076	0.002	0.0054
Echinococcus multilocularis	carbonic anhydrase	0.0387	0.0393	0.1065
Loa Loa (eye worm)	thymidylate synthase	0.0564	0.0605	0.1644
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1898	0.2206	1
Leishmania major	adenine aminohydrolase	0.0104	0.0053	0.0153
Schistosoma mansoni	carbonic anhydrase-related	0.0387	0.0393	0.1065
Schistosoma mansoni	hypothetical protein	0.0387	0.0393	0.1065
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0104	0.0053	0.0229
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0564	0.0605	0.1527
Brugia malayi	dihydrofolate reductase family protein	0.3117	0.3669	1
Brugia malayi	hypothetical protein	0.0268	0.0251	0.0676
Schistosoma mansoni	hypothetical protein	0.0115	0.0067	0.0175
Schistosoma mansoni	carbonic anhydrase	0.0387	0.0393	0.1065
Echinococcus multilocularis	carbonic anhydrase II	0.0824	0.0918	0.2495
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0076	0.002	0.0047
Loa Loa (eye worm)	carbonic anhydrase 3	0.0824	0.0918	0.2495
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0137	0.0093	0.0246
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.019	0.0156	0.0426
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0564	0.0605	0.1527
Trichomonas vaginalis	ribonuclease H1, putative	0.0639	0.0696	1
Schistosoma mansoni	lipoxygenase	0.0114	0.0066	0.0172
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.2664	0.3126	0.8519
Echinococcus granulosus	carbonic anhydrase II	0.0824	0.0918	0.2501
Trypanosoma brucei	carbonic anhydrase-like protein	0.0824	0.0918	0.0899
Echinococcus granulosus	ribonuclease H1	0.0639	0.0696	0.1897
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0387	0.0393	0.1065
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1898	0.2206	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.3117	0.3669	1
Onchocerca volvulus		0.0076	0.002	0.0246
Brugia malayi	thymidylate synthase	0.0564	0.0605	0.1644
Plasmodium falciparum	carbonic anhydrase	0.0387	0.0393	0.1579
Schistosoma mansoni	hypothetical protein	0.0078	0.0023	0.0055
Onchocerca volvulus		0.0564	0.0605	0.8692
Brugia malayi	Adenosine/AMP deaminase family protein	0.0104	0.0053	0.0138
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0824	0.0918	0.2495
Echinococcus multilocularis	survival motor neuron protein 1	0.0231	0.0206	0.0554
Schistosoma mansoni	adenosine deaminase	0.0104	0.0053	0.0138
Echinococcus multilocularis	dihydrofolate reductase	0.3117	0.3669	1
Schistosoma mansoni	jun-related protein	0.0078	0.0023	0.0055
Loa Loa (eye worm)	hypothetical protein	0.007	0.0013	0.0027
Entamoeba histolytica	adenosine deaminase, putative	0.0104	0.0053	1
Loa Loa (eye worm)	dihydrofolate reductase	0.3117	0.3669	1
Echinococcus granulosus	thymidylate synthase	0.0564	0.0605	0.165
Brugia malayi	hypothetical protein	0.0231	0.0206	0.0554

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 100 uM	In vitro evaluation of anti-HIV-1 activity in C8166 cells infected with HIV-1 IIIB.	ChEMBL.	7562937
Ki (binding)	= 0.25 uM	Inhibition calf intestine adenosine deaminase	ChEMBL.	7562937
TC50 (ADMET)	> 100 uM	In vitro evaluation of cytotoxicity in C8166 cells infected with HIV-1 IIIB.	ChEMBL.	7562937

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: 314890

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 225715