TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.327 | Formula: C17H18N5O9P
H donors: 5 H acceptors: 9 LogP: -1.3 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1[C@@H](COP(=O)(ONC(=O)c2ccccc2O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2
InChi: 1S/C17H18N5O9P/c23-11-4-2-1-3-9(11)16(26)21-31-32(27,28)29-6-12-13(24)14(25)17(30-12)22-8-20-10-5-18-7-19-15(10)22/h1-5,7-8,12-14,17,23-25H,6H2,(H,21,26)(H,27,28)/t12-,13-,14-,17-/m1/s1
InChiKey: MQSYBDIRMRYMAY-VMUDFCTBSA-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
Escherichia coli	2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	Get druggable targets OG5_146698	All targets in OG5_146698
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	Get druggable targets OG5_146698	All targets in OG5_146698

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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.0458	0.0674
Schistosoma mansoni	lipoxygenase	0.0114	0.0661	0.1199
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1084	0.1345
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0041	0.0044	0.0079
Echinococcus granulosus	histone lysine methyltransferase setb	0.012	0.0711	0.1261
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0057	0.0175	0.0311
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0127	0.015
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.012	0.0711	0.129
Brugia malayi	AMP-binding enzyme family protein	0.0081	0.0379	0.0557
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.1217	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0127	0.015
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.025	0.1813	0.2489
Treponema pallidum	NADH oxidase	0.0041	0.0044	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0055	0.0162	0.177
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0641	0.5122	0.9157
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0041	0.0044	0.0077
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0135	0.0199
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1084	0.1345
Mycobacterium ulcerans	acyl-CoA synthetase	0.0081	0.0379	0.0604
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1084	0.1345
Loa Loa (eye worm)	hypothetical protein	0.012	0.0711	0.0828
Toxoplasma gondii	thioredoxin reductase	0.012	0.0706	0.5049
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0273	0.2004	0.3534
Mycobacterium ulcerans	acyl-CoA synthetase	0.0081	0.0379	0.0604
Mycobacterium ulcerans	hypothetical protein	0.0081	0.0379	0.0604
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0081	0.0379	0.0604
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0274	0.0485
Trichomonas vaginalis	set domain proteins, putative	0.0955	0.7777	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0576	0.4571	0.4547
Loa Loa (eye worm)	hypothetical protein	0.0256	0.1862	0.2562
Leishmania major	4-coumarate:coa ligase-like protein	0.0081	0.0379	0.0336
Schistosoma mansoni	jumonji domain containing protein	0.0057	0.0175	0.0318
Echinococcus multilocularis	survival motor neuron protein 1	0.0256	0.1862	0.33
Echinococcus multilocularis	microtubule associated protein 2	0.0687	0.5513	0.9771
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.1813	0.2288
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0458	0.0812
Brugia malayi	Thioredoxin reductase	0.012	0.0706	0.1039
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0274	0.0496
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0055	0.0162	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0273	0.2004	0.3534
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.057	0.0616
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0081	0.0379	0.0604
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0114	0.0661	0.1171
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0135	0.0245
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0274	0.0168
Schistosoma mansoni	microtubule-associated protein tau	0.0687	0.5513	1
Brugia malayi	Pre-SET motif family protein	0.012	0.0711	0.1047
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0839	0.6796	1
Plasmodium vivax	SET domain protein, putative	0.012	0.0711	1
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0274	0.0496
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.1159	0.1442
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0171	0.1142	0.1103
Mycobacterium tuberculosis	Probable oxidoreductase	0.0303	0.2262	0.3999
Echinococcus multilocularis	lysine specific demethylase 5A	0.0057	0.0175	0.0311
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0303	0.2262	0.3999
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0458	0.0831
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0175	0.0318
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.012	0.0711	0.1261
Mycobacterium tuberculosis	Probable reductase	0.0273	0.2004	0.3534
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0696	0.5589	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0379	0.0327
Leishmania major	4-coumarate:coa ligase-like protein	0.0081	0.0379	0.0336
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.1217	1	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0576	0.4571	0.4547
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.1813	0.2288
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0458	0.0812
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0209	0.1459	0.1421
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0081	0.0379	1
Onchocerca volvulus		0.0081	0.0379	0.0319
Brugia malayi	TAR-binding protein	0.0069	0.0274	0.0403
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0379	0.0327
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0081	0.0379	0.0604
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.0458	0.0447
Entamoeba histolytica	acyl-coA synthetase, putative	0.0081	0.0379	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0057	0.0175	0.0318
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0273	0.2004	0.863
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0041	0.0044	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.1813	0.2288
Echinococcus granulosus	expressed protein	0.0361	0.2751	0.4877
Schistosoma mansoni	hypothetical protein	0.0071	0.0293	0.0531
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0081	0.0379	1
Schistosoma mansoni	lipoxygenase	0.008	0.037	0.067
Echinococcus granulosus	thioredoxin glutathione reductase	0.0121	0.0714	0.1266
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1084	0.1345
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.012	0.0706	0.1194
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.0458	0.0812
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0127	0.015
Brugia malayi	AMP-binding enzyme family protein	0.0081	0.0379	0.0557
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0274	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0379	0.0327
Echinococcus granulosus	survival motor neuron protein 1	0.0256	0.1862	0.33
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0041	0.0044	0.5
Leishmania major	trypanothione reductase	0.012	0.0706	0.0665
Plasmodium vivax	thioredoxin reductase, putative	0.012	0.0706	0.9916
Schistosoma mansoni	cellular tumor antigen P53	0.0103	0.0563	0.1022
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0041	0.0044	0.0077
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0273	0.2004	0.3534
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.1813	0.2288
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1084	0.1345
Loa Loa (eye worm)	thioredoxin reductase	0.012	0.0706	0.082
Trypanosoma brucei	trypanothione reductase	0.012	0.0706	0.0665
Echinococcus granulosus	tumor protein p63	0.0703	0.5642	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0303	0.2262	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0081	0.0379	0.0604
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.012	0.0711	0.129
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.0458	0.0812
Echinococcus granulosus	microtubule associated protein 2	0.0687	0.5513	0.9771
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0293	0.0197
Brugia malayi	jmjC domain containing protein	0.0057	0.0175	0.0258
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0057	0.0175	0.0311
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0171	0.1142	0.1103
Loa Loa (eye worm)	transcription factor SMAD2	0.0248	0.1795	0.2461
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0081	0.0379	0.0604
Plasmodium falciparum	acyl-CoA synthetase	0.0055	0.0162	0.1785
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0273	0.2004	0.3534
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0303	0.2262	0.3999
Schistosoma mansoni	hypothetical protein	0.0052	0.0135	0.0245
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0576	0.4571	0.4547
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0116	0.0674	0.1194
Plasmodium falciparum	glutathione reductase	0.012	0.0706	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0248	0.1795	0.2461
Brugia malayi	RNA binding protein	0.0069	0.0274	0.0403
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.012	0.0711	0.129
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0274	0.0403
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0563	0.0605
Mycobacterium ulcerans	hypothetical protein	0.0641	0.5122	0.9157
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.0293	0.0431
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1084	0.1345
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.1217	1	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.012	0.0711	0.5092
Toxoplasma gondii	hypothetical protein	0.0196	0.1355	1
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0274	0.0168
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0055	0.0162	0.0213
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0171	0.1142	0.1103
Echinococcus multilocularis	expressed protein	0.0361	0.2751	0.4877
Brugia malayi	Pre-SET motif family protein	0.0839	0.6796	1
Brugia malayi	jmjC domain containing protein	0.0057	0.0175	0.0258
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0458	0.0831
Plasmodium falciparum	thioredoxin reductase	0.012	0.0706	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0171	0.1142	0.1103
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.1084	0.1345
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0041	0.0044	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0274	0.0496
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0081	0.0379	0.0604
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.1813	0.2288
Trypanosoma cruzi	trypanothione reductase, putative	0.012	0.0706	0.0665
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.057	0.0839
Brugia malayi	hypothetical protein	0.0256	0.1862	0.274
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0055	0.0162	0.0213
Brugia malayi	AMP-binding enzyme family protein	0.0081	0.0379	0.0557
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.1084	0.1242
Onchocerca volvulus		0.012	0.0711	0.0754
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0051	0.0127	0.015
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0041	0.0044	0.0064
Leishmania major	4-coumarate:coa ligase-like protein	0.0081	0.0379	0.0336
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.0458	0.0831
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0274	0.0485
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0274	0.0496
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.012	0.0711	0.1261
Onchocerca volvulus		0.0103	0.0563	0.0561
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0274	0.0168
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0114	0.0661	0.1171
Echinococcus multilocularis	tumor protein p63	0.0703	0.5642	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0057	0.0175	0.002
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0081	0.0379	0.0604
Echinococcus granulosus	lysine specific demethylase 5A	0.0057	0.0175	0.0311
Mycobacterium tuberculosis	Probable dehydrogenase	0.0273	0.2004	0.3534
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.1159	0.1442
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0696	0.5589	1
Brugia malayi	MH2 domain containing protein	0.0248	0.1795	0.2641
Onchocerca volvulus		0.0955	0.7777	1
Plasmodium vivax	glutathione reductase, putative	0.012	0.0706	0.9916
Loa Loa (eye worm)	hypothetical protein	0.0104	0.057	0.0616
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.012	0.0711	0.129
Brugia malayi	glutathione reductase	0.012	0.0706	0.1039
Loa Loa (eye worm)	glutathione reductase	0.012	0.0706	0.082
Trichomonas vaginalis	glucosylceramidase, putative	0.025	0.1813	0.2288
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.057	0.0839
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.025	0.1813	0.2668
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0121	0.0714	0.1266

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 37 nM	Binding affinity to EntE	ChEMBL.	16678412

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: CHEMBL1161846

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 1141854