TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 271.186 | Formula: C10H12N2O5P---
H donors: 1 H acceptors: 5 LogP: -3.64 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: [O-]NC(=O)CN(CP(=O)([O-])[O-])Cc1ccccc1
InChi: 1S/C10H14N2O5P/c13-10(11-14)7-12(8-18(15,16)17)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H3-,11,13,14,15,16,17)/q-1/p-2
InChiKey: OKYDFMXJUVQPBB-UHFFFAOYSA-L

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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0118
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.1029	0.7765
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0239	0.024
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.037	0.0345
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0239	0.0898
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0321	0.2367
Echinococcus granulosus	geminin	0.0169	0.194	0.3398
Echinococcus granulosus	neuropeptide receptor A26	0.0462	0.566	1
Echinococcus multilocularis	protein patched	0.0042	0.0321	0.0296
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0239	0.0898
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0026	0.0022
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0239	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0239	0.1738
Echinococcus granulosus	GPCR family 2	0.0031	0.019	0.0291
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0088	0.0118
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0396	0.0371
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0239	0.0355
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0088	0.0615
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0654	0.4866
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0026	0.0097
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.0125	0.1379	0.5177
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0239	0.7221
Mycobacterium ulcerans	lipase LipD	0.0035	0.0239	0.0355
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.019	0.0164
Schistosoma mansoni	hypothetical protein	0.0169	0.194	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0088	0.0118
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.1055	0.7989
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0239	0.0898
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.037	0.2663
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0239	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0239	0.1738
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.1055	0.7967
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0026	0.0022
Brugia malayi	beta-lactamase family protein	0.0035	0.0239	0.1651
Brugia malayi	beta-lactamase family protein	0.0035	0.0239	0.1651
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.2895
Brugia malayi	MH2 domain containing protein	0.012	0.1317	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0026	0.0022
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0239	0.0355
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.1442
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0578
Onchocerca volvulus		0.0035	0.0239	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	0.1561	0.1539
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0239	0.1113
Trichomonas vaginalis	esterase, putative	0.0035	0.0239	0.7221
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.1317	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0239	0.1738
Loa Loa (eye worm)	hypothetical protein	0.01	0.1055	0.7989
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0239	0.7221
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0088	0.0118
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0239	0.1738
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.052	0.6401	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.037	0.1796
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.1048	0.5338
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0088	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0441	0.3284
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6401	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.037	0.0345
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0478
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0088	0.0615
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.019	0.0291
Echinococcus granulosus	neuropeptide s receptor	0.0462	0.566	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0578
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0239	1
Chlamydia trachomatis	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6401	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.037	0.1796
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6401	1
Schistosoma mansoni	hypothetical protein	0.0031	0.019	0.0855
Echinococcus multilocularis	expressed conserved protein	0.0092	0.0954	0.093
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.1055	0.7967
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0478
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0239	0.0355
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.2895
Schistosoma mansoni	hypothetical protein	0.0031	0.019	0.0855
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0321	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0088	0.2895
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0012	0.0046
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0088	0.0329
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.019	0.0291
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0239	0.1651
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0239	0.0898
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0026	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.037	0.061
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0088	0.0118
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0321	0.0524
Echinococcus multilocularis	neuropeptide receptor A26	0.0462	0.566	0.5649
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.1029	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0239	0.0334
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.1442
Brugia malayi	beta-lactamase	0.0035	0.0239	0.1651
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0239	0.024
Onchocerca volvulus		0.0035	0.0239	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0088	0.0118
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0239	0.0898
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.1029	0.1006
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.1029	0.178
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0239	0.0898
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0239	0.0898
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.019	0.1268
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.052	0.6401	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0239	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0654	0.492
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.037	0.061
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.2664	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0118
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.1442
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	0.052	0.6401	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1029	0.7789
Schistosoma mansoni	patched 1	0.0042	0.0321	0.1542
Brugia malayi	CHE-14 protein	0.0042	0.0321	0.2286
Echinococcus granulosus	Niemann Pick C1 protein	0.0139	0.1561	0.2724
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0239	0.7221
Schistosoma mansoni	hypothetical protein	0.0031	0.019	0.0855
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.037	0.274
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0239	0.0378
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0578
Echinococcus multilocularis	geminin	0.0169	0.194	0.192
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0239	0.7221
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0118
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.019	0.0164
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.019	0.1268
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0088	0.0478
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0239	0.7221
Schistosoma mansoni	hypothetical protein	0.004	0.0302	0.1442
Onchocerca volvulus		0.0035	0.0239	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0239	0.0214
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0239	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0239	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0031	0.019	0.1359
Echinococcus granulosus	expressed conserved protein	0.0092	0.0954	0.1647
Echinococcus multilocularis	neuropeptide s receptor	0.0462	0.566	0.5649
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0321	0.2367
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.1317	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0088	0.0329
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6401	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0239	0.0898
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0321	0.0524
Schistosoma mansoni	hypothetical protein	0.0031	0.019	0.0855
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0239	0.0898
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0239	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0239	0.1738
Schistosoma mansoni	hypothetical protein	0.0068	0.0654	0.3283
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0239	0.1113
Echinococcus multilocularis	GPCR, family 2	0.0031	0.019	0.0164
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.037	0.1796
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0239	0.0355
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0239	0.0898
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6401	1
Schistosoma mansoni	hypothetical protein	0.0169	0.194	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0239	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0026	0.0105
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0321	0.0296
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.019	0.1359

Activities

Activity type	Activity value	Assay description	Source	Reference
Log IC50 (binding)	= 5.74	Inhibitory concentration against DOXP reductoisomerase	ChEMBL.	15887963

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: 421735

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 337548