TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.246 | Formula: C12H15N4O4P
H donors: 3 H acceptors: 6 LogP: -0.85 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccccc1)NC(CP(=O)(O)O)Cn1cncn1
InChi: 1S/C12H15N4O4P/c17-12(10-4-2-1-3-5-10)15-11(7-21(18,19)20)6-16-9-13-8-14-16/h1-5,8-9,11H,6-7H2,(H,15,17)(H2,18,19,20)
InChiKey: GOEZJXHWQUQGEI-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
Cryptococcus neoformans var. neoformans B-3501A	Imidazoleglycerol-phosphate dehydratase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	imidazoleglycerol-phosphate dehydratase	Get druggable targets OG5_129258	All targets in OG5_129258
Mycobacterium tuberculosis	Probable imidazole glycerol-phosphate dehydratase HisB	Get druggable targets OG5_129258	All targets in OG5_129258
Mycobacterium leprae	Probable imidazole glycerol-phosphate dehydratase HisB	Get druggable targets OG5_129258	All targets in OG5_129258
Candida albicans	Imidazole glycerol phosphate dehydratase	Get druggable targets OG5_129258	All targets in OG5_129258
Candida albicans	Imidazole glycerol phosphate dehydratase	Get druggable targets OG5_129258	All targets in OG5_129258

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus	Nanchung homolog	Imidazoleglycerol-phosphate dehydratase	202 aa	162 aa	19.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0104	0.0034
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.033	0.3684	0.3639
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.024	0.0674
Schistosoma mansoni	hypothetical protein	0.0333	0.3718	0.3674
Leishmania major	glycosyl hydrolase-like protein	0.0041	0.0198	0.0558
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0041	0.0198	0.0367
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0111	0.1043	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0292	0.0223
Echinococcus granulosus	geminin	0.0333	0.3718	0.4637
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0111	0.1043	1
Brugia malayi	Inositol-1	0.0036	0.0133	0.0062
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.019	0.1992	0.1935
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0133	0.5
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0319	0.3554	1
Brugia malayi	RNA binding protein	0.0068	0.0518	0.045
Echinococcus multilocularis	microtubule associated protein 2	0.0682	0.7938	1
Mycobacterium ulcerans	hypothetical protein	0.0168	0.1729	0.1618
Loa Loa (eye worm)	glutaminase	0.0852	1	1
Mycobacterium tuberculosis	Probable imidazole glycerol-phosphate dehydratase HisB	0.0683	0.7953	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1141	0.1078
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0133	0.0079
Schistosoma mansoni	microtubule-associated protein tau	0.0682	0.7938	0.7923
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.0133	0.0133
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0133	0.0638
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0133	0.0373
Brugia malayi	hypothetical protein	0.0077	0.0623	0.0556
Loa Loa (eye worm)	glutaminase 2	0.0852	1	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1141	0.1078
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0133	0.0133
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0041	0.0198	0.0558
Trichomonas vaginalis	alpha-glucosidase, putative	0.0111	0.1043	0.1043
Loa Loa (eye worm)	inositol-1	0.0036	0.0133	0.0062
Echinococcus granulosus	snurportin 1	0.033	0.3684	0.4593
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0045	0.024	0.0674
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0041	0.0198	0.0558
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.1992	0.1935
Entamoeba histolytica	hypothetical protein	0.0077	0.0623	0.597
Echinococcus granulosus	microtubule associated protein 2	0.0682	0.7938	1
Schistosoma mansoni	alpha-glucosidase	0.0432	0.4917	0.4881
Brugia malayi	TAR-binding protein	0.0068	0.0518	0.045
Trichomonas vaginalis	alpha-glucosidase, putative	0.0111	0.1043	0.1043
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0518	0.045
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.1123	0.106
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0319	0.3554	1
Plasmodium falciparum	importin beta, putative	0.0031	0.0071	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0151	0.1523	0.4284
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0055	0.0358	0.1008
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0133	0.0373
Loa Loa (eye worm)	TAR-binding protein	0.0068	0.0518	0.045
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0045	0.024	0.0485
Schistosoma mansoni	hypothetical protein	0.0333	0.3718	0.3674
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.019	0.1992	0.2443
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.019	0.1992	0.1935
Trypanosoma cruzi	hypothetical protein, conserved	0.0111	0.1043	0.2934
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0198	0.0198
Schistosoma mansoni	alpha-glucosidase	0.0432	0.4917	0.4881
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.0198	0.0198
Entamoeba histolytica	hypothetical protein	0.0077	0.0623	0.597
Echinococcus multilocularis	geminin	0.0333	0.3718	0.4637
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0111	0.1043	0.1043
Schistosoma mansoni	hypothetical protein	0.0034	0.0104	0.0034
Brugia malayi	RNA recognition motif domain containing protein	0.0068	0.0518	0.045
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0111	0.1043	0.0979
Leishmania major	alpha glucosidase II subunit, putative	0.0111	0.1043	0.2934
Echinococcus multilocularis	snurportin 1	0.033	0.3684	0.4593
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0168	0.1729	0.2087
Schistosoma mansoni	alpha glucosidase	0.0111	0.1043	0.0979
Plasmodium vivax	importin-beta 2, putative	0.0031	0.0071	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0319	0.3554	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0111	0.1043	0.0979
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0133	0.1272
Echinococcus granulosus	lysosomal alpha glucosidase	0.0502	0.5762	0.7234
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0292	0.0223
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1141	0.3137
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0198	0.0129
Mycobacterium leprae	Probable imidazole glycerol-phosphate dehydratase HisB	0.0337	0.3769	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0198	0.0198
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0111	0.1043	0.1236
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0111	0.1043	0.1043
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0111	0.1043	0.1043
Schistosoma mansoni	hypothetical protein	0.0077	0.0623	0.0556
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.024	0.0674
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0198	0.0198
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0133	0.0133
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0133	0.0062
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0292	0.0223
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.0198	0.1902
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0198	0.0198
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.019	0.1992	0.2443
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0111	0.1043	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0292	0.0223
Trypanosoma brucei	glucosidase, putative	0.0111	0.1043	0.2791
Trichomonas vaginalis	glutaminase, putative	0.0852	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0077	0.0623	0.0702
Schistosoma mansoni	hypothetical protein	0.033	0.3684	0.3639
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0133	0.0062
Onchocerca volvulus	Huntingtin homolog	0.0119	0.1141	0.3137
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0502	0.5762	0.5731
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.1123	0.106
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.019	0.1992	0.2443
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0133	0.0373
Brugia malayi	RNA, U transporter 1	0.0088	0.0759	0.0693
Trypanosoma cruzi	hypothetical protein, conserved	0.0111	0.1043	0.2934
Entamoeba histolytica	hypothetical protein	0.0077	0.0623	0.597
Brugia malayi	MH2 domain containing protein	0.0118	0.1123	0.106
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.0198	0.0198
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0502	0.5762	0.7234
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0068	0.0518	0.045
Mycobacterium ulcerans	imidazoleglycerol-phosphate dehydratase	0.0683	0.7953	0.7926
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0077	0.0623	0.0702
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0151	0.1523	0.4284
Schistosoma mansoni	transcription factor LCR-F1	0.0077	0.0623	0.0556
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0041	0.0198	0.0198
Echinococcus granulosus	tar DNA binding protein	0.0068	0.0518	0.0568
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0111	0.1043	0.1043
Toxoplasma gondii	hypothetical protein	0.0051	0.0319	0.2558
Trichomonas vaginalis	alpha-glucosidase, putative	0.0111	0.1043	0.1043
Echinococcus granulosus	neutral alpha glucosidase AB	0.0111	0.1043	0.1236
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0151	0.1523	0.4168
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.1992	0.1935
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0502	0.5762	0.5731
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0518	0.045
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0041	0.0198	0.0129
Echinococcus multilocularis	tar DNA binding protein	0.0068	0.0518	0.0568
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0133	0.0178
Leishmania major	mitochondrial DNA polymerase beta	0.0319	0.3554	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0111	0.1043	0.1043
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0133	0.0079
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0518	0.045
Loa Loa (eye worm)	RNA binding protein	0.0068	0.0518	0.045
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.0198	0.0198
Entamoeba histolytica	hypothetical protein	0.0077	0.0623	0.597
Schistosoma mansoni	glutaminase	0.0852	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0518	0.045
Schistosoma mansoni	tar DNA-binding protein	0.0068	0.0518	0.045
Onchocerca volvulus		0.029	0.3205	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.019	0.1992	0.2443
Mycobacterium ulcerans	glutaminase	0.0852	1	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0502	0.5762	0.7234
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0104	0.0034
Trichomonas vaginalis	alpha-glucosidase, putative	0.0111	0.1043	0.1043
Brugia malayi	hypothetical protein	0.0119	0.1141	0.1078
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.019	0.1992	0.1935

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 50 uM	Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans	ChEMBL.	10450980
IC50 (binding)	> 50 uM	Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans	ChEMBL.	10450980
Ki (binding)	= 10 uM	Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans	ChEMBL.	10450980
Ki (binding)	= 10 uM	Binding affinity imidazole glycerol phosphate dehydratase (IGPD) obtained from Cryptococcus neoformans	ChEMBL.	10450980
Kis (binding)	= 100 uM	Kinetic constant for the inhibition of imidazole glycerol phosphate dehydratase (IGPD)	ChEMBL.	10450980
Kis (binding)	= 100 uM	Kinetic constant for the inhibition of imidazole glycerol phosphate dehydratase (IGPD)	ChEMBL.	10450980

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: CHEMBL304429

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 102528