TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.275 | Formula: C13H20NO5P
H donors: 3 H acceptors: 5 LogP: 0.01 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(CCCP(=O)(O)O)O)CCCc1ccccc1
InChi: 1S/C13H20NO5P/c15-13(14(16)10-5-11-20(17,18)19)9-4-8-12-6-2-1-3-7-12/h1-3,6-7,16H,4-5,8-11H2,(H2,17,18,19)
InChiKey: ISSDHTGXAXJCLV-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
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium yoelii	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Neospora caninum	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Chlamydia trachomatis	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	Get druggable targets OG5_130462	All targets in OG5_130462
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Babesia bovis	1-deoxy-D-xylulose 5-phosphate reductoisomerase family protein	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium berghei	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Theileria parva	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium knowlesi	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462

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
Onchocerca volvulus		0.0034	0.008	0.1049
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0034	0.008	0.026
Mycobacterium tuberculosis	Probable lipase LipD	0.0034	0.008	0.026
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0034	0.008	0.026
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0098	0.0549
Schistosoma mansoni	hypothetical protein	0.0029	0.0052	0.0289
Brugia malayi	PHD-finger family protein	0.0027	0.0039	0.0489
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0186	0.2336
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0277	0.3473
Loa Loa (eye worm)	hypothetical protein	0.0034	0.008	0.1004
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0029	0.0052	0.0289
Schistosoma mansoni	hypothetical protein	0.0029	0.0052	0.0289
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0034	0.008	0.026
Trypanosoma cruzi	hypothetical protein, conserved	0.0034	0.008	0.0437
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0215	0.1242	0.404
Trichomonas vaginalis	CAMK family protein kinase	0.0088	0.043	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0277	0.1544
Schistosoma mansoni	hypothetical protein	0.03	0.1791	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0034	0.008	0.1859
Schistosoma mansoni	hypothetical protein	0.0036	0.0098	0.0549
Brugia malayi	serine/threonine-protein kinase plk-2	0.0088	0.043	0.5403
Toxoplasma gondii	hypothetical protein	0.0049	0.0181	0.0469
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.05	0.3076	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0186	0.1038
Trypanosoma cruzi	polo-like protein kinase, putative	0.0088	0.043	0.2351
Mycobacterium tuberculosis	Probable lipase LipE	0.0034	0.008	0.026
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0043	0.0141	0.0769
Onchocerca volvulus		0.0034	0.008	0.1049
Trichomonas vaginalis	CAMK family protein kinase	0.0088	0.043	1
Schistosoma mansoni	hypothetical protein	0.0027	0.0039	0.0217
Giardia lamblia	PHD finger protein 15	0.0027	0.0039	0.0905
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0164	0.2056
Loa Loa (eye worm)	hypothetical protein	0.0034	0.008	0.1004
Echinococcus granulosus	PHD finger protein rhinoceros	0.0027	0.0039	0.0217
Echinococcus multilocularis	geminin	0.03	0.1791	0.1791
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0306	0.183	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0089	0.0436	0.2436
Trichomonas vaginalis	CAMK family protein kinase	0.0088	0.043	1
Mycobacterium tuberculosis	Conserved protein	0.0034	0.008	0.026
Schistosoma mansoni	hypothetical protein	0.0063	0.0269	0.1504
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0186	0.1038
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0186	0.0186
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0088	0.043	0.2402
Loa Loa (eye worm)	jmjC domain-containing protein	0.0056	0.0225	0.2825
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.0201	0.1099
Entamoeba histolytica	hypothetical protein	0.0036	0.0098	0.2287
Mycobacterium tuberculosis	Conserved protein	0.0034	0.008	0.026
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0088	0.043	0.2351
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.05	0.3076	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0186	0.2336
Mycobacterium ulcerans	hypothetical protein	0.0034	0.008	0.026
Brugia malayi	Muscleblind-like protein	0.0145	0.0796	1
Leishmania major	hypothetical protein, conserved	0.0034	0.008	0.0437
Schistosoma mansoni	hypothetical protein	0.0029	0.0052	0.0289
Entamoeba histolytica	hypothetical protein	0.0036	0.0098	0.2287
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0098	0.0549
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.0796	0.0796
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0277	0.1544
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0033	0.0076	0.0423
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0029	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0052	0.065
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0034	0.008	0.0447
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0043	0.0141	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0034	0.008	0.1004
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0141	0.0769
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0029	0.0052	0.065
Mycobacterium ulcerans	beta-lactamase	0.0034	0.008	0.026
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0277	0.1544
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0098	0.0098
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0277	0.1544
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0092	0.0457	0.5738
Leishmania major	mitochondrial DNA polymerase beta	0.0306	0.183	1
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.0319	0.178
Brugia malayi	beta-lactamase family protein	0.0034	0.008	0.1004
Trichomonas vaginalis	CAMK family protein kinase	0.0088	0.043	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0088	0.043	0.043
Brugia malayi	jmjC domain containing protein	0.0089	0.0436	0.548
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0457	0.5738
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.05	0.3076	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0277	0.0277
Toxoplasma gondii	ABC1 family protein	0.0034	0.008	0.0135
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0306	0.183	1
Brugia malayi	hypothetical protein	0.0036	0.0098	0.1236
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0029	0.0052	0.065
Echinococcus granulosus	GPCR family 2	0.0029	0.0052	0.0289
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0092	0.0457	0.5738
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0186	0.0186
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.05	0.3076	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0034	0.008	0.026
Brugia malayi	Bromodomain containing protein	0.0027	0.0039	0.0489
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0043	0.0141	0.0769
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0033	0.0076	0.0423
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.05	0.3076	1
Schistosoma mansoni	serine/threonine protein kinase	0.0088	0.043	0.2402
Echinococcus granulosus	peregrin	0.0027	0.0039	0.0217
Trichomonas vaginalis	CAMK family protein kinase	0.0044	0.0144	0.3357
Giardia lamblia	Kinase, PLK	0.0088	0.043	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0034	0.008	0.1859
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0145	0.0794	0.4342
Entamoeba histolytica	hypothetical protein	0.0036	0.0098	0.2287
Mycobacterium ulcerans	hypothetical protein	0.0161	0.09	0.2925
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0277	0.3473
Trypanosoma brucei	hypothetical protein, conserved	0.0034	0.008	0.0437
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0034	0.008	0.1004
Loa Loa (eye worm)	PHD-finger family protein	0.0027	0.0039	0.0489
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0145	0.0794	0.4342
Loa Loa (eye worm)	hypothetical protein	0.0034	0.008	0.1004
Brugia malayi	RNA binding protein	0.0064	0.0277	0.3473
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0796	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0034	0.008	0.1004
Trypanosoma cruzi	hypothetical protein, conserved	0.0034	0.008	0.0437
Mycobacterium ulcerans	esterase/lipase LipP	0.0034	0.008	0.026
Loa Loa (eye worm)	beta-lactamase	0.0034	0.008	0.1004
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0145	0.0794	0.4342
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0089	0.0436	0.0436
Mycobacterium ulcerans	lipase LipD	0.0034	0.008	0.026
Brugia malayi	jmjC domain containing protein	0.0033	0.0076	0.0951
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0277	0.3473
Loa Loa (eye worm)	hypothetical protein	0.0034	0.008	0.1004
Mycobacterium tuberculosis	Probable hydrolase	0.0034	0.008	0.026
Trichomonas vaginalis	D-aminoacylase, putative	0.0034	0.008	0.1859
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0186	0.1038
Trichomonas vaginalis	D-aminoacylase, putative	0.0034	0.008	0.1859
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0034	0.008	0.026
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0306	0.183	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0034	0.008	0.0447
Onchocerca volvulus		0.0034	0.008	0.1049
Trypanosoma cruzi	polo-like protein kinase, putative	0.0088	0.043	0.2351
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0029	0.0052	0.0289
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.05	0.3076	1
Chlamydia trachomatis	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.05	0.3076	0.5
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0088	0.043	0.5403
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	0.05	0.3076	1
Brugia malayi	beta-lactamase	0.0034	0.008	0.1004
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0088	0.043	1
Brugia malayi	TAR-binding protein	0.0064	0.0277	0.3473
Mycobacterium tuberculosis	Conserved protein	0.0034	0.008	0.026
Schistosoma mansoni	hypothetical protein	0.0029	0.0052	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0034	0.008	0.1004
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0161	0.09	0.2925
Trichomonas vaginalis	D-aminoacylase, putative	0.0034	0.008	0.1859
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0088	0.043	1
Brugia malayi	beta-lactamase family protein	0.0034	0.008	0.1004
Trichomonas vaginalis	CAMK family protein kinase	0.0044	0.0144	0.3357
Echinococcus granulosus	lysine specific demethylase 5A	0.0033	0.0076	0.0423
Echinococcus granulosus	jumonji domain containing protein	0.0038	0.0107	0.0599
Trichomonas vaginalis	CAMK family protein kinase	0.0088	0.043	1
Schistosoma mansoni	hypothetical protein	0.03	0.1791	1
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.05	0.3076	1
Trichomonas vaginalis	CAMK family protein kinase	0.0088	0.043	1
Schistosoma mansoni	kinase	0.0045	0.0152	0.0848
Trichomonas vaginalis	CAMK family protein kinase	0.0088	0.043	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0098	0.2287
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0039	0.0489
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0092	0.0457	0.5738
Trichomonas vaginalis	esterase, putative	0.0034	0.008	0.1859
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0029	0.0052	0.0052
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0186	0.1038
Echinococcus multilocularis	muscleblind protein	0.0145	0.0796	0.0796
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0269	0.3383
Brugia malayi	latrophilin 2 splice variant baaae	0.0063	0.0269	0.3383
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0034	0.008	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0796	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0277	0.3473
Trypanosoma brucei	polo-like protein kinase	0.0088	0.043	0.2351
Echinococcus granulosus	muscleblind protein	0.0145	0.0796	0.4446
Echinococcus multilocularis	lysine specific demethylase 5A	0.0033	0.0076	0.0076
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0277	0.1544
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0027	0.0039	0.0039
Plasmodium vivax	hypothetical protein, conserved	0.0034	0.008	0.0135
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0277	0.1544
Echinococcus multilocularis	jumonji domain containing protein	0.0038	0.0107	0.0107
Loa Loa (eye worm)	jmjC domain-containing protein	0.0033	0.0076	0.0951
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0186	0.1038
Echinococcus multilocularis	peregrin	0.0027	0.0039	0.0039
Brugia malayi	Latrophilin receptor protein 2	0.0029	0.0052	0.065
Echinococcus multilocularis	GPCR, family 2	0.0029	0.0052	0.0052
Echinococcus granulosus	geminin	0.03	0.1791	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0034	0.008	0.008
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0027	0.0039	0.0217

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 17.8 uM	Antimicrobial activity against Mycobacterium tuberculosis	ChEMBL.	25210872
IC50 (binding)	= 17.8 uM	Inhibition of Mycobacterium tuberculosis Dxr	ChEMBL.	25210872

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mycobacterium tuberculosis	ChEMBL23	25210872

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: CHEMBL3139953

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 1860786