TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.462 | Formula: C19H24N5O7PS
H donors: 5 H acceptors: 8 LogP: -0.39 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1[C@H](O)[C@H](OC1n1c(SCCCc2ccccc2)nc2c1ncnc2N)COP(=O)(O)O
InChi: 1S/C19H24N5O7PS/c20-16-13-17(22-10-21-16)24(18-15(26)14(25)12(31-18)9-30-32(27,28)29)19(23-13)33-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-26H,4,7-9H2,(H2,20,21,22)(H2,27,28,29)/t12-,14-,15-,18?/m1/s1
InChiKey: JMJDJKRUMCJTKC-PZGKNFOESA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Plasmodium falciparum	ABC transporter B family member 4, putative	0.0003	0	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0033	0.1022	0.1022
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0894	0.0894
Loa Loa (eye worm)	hypothetical protein	0.0295	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.11	0.11
Echinococcus granulosus	protein kinase C gamma type	0.0033	0.1022	0.1022
Brugia malayi	Protein kinase domain containing protein	0.0033	0.1022	0.1022
Entamoeba histolytica	hypothetical protein	0.0035	0.11	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0033	0.1022	0.1022
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1429	0.1429
Loa Loa (eye worm)	hypothetical protein	0.0295	1	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0033	0.1022	0.1022
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0033	0.1022	0.1022
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0368	0.0479
Schistosoma mansoni	serine/threonine kinase	0.0033	0.1022	0.1332
Schistosoma mansoni	hypothetical protein	0.0035	0.11	0.1433
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0331	0.0331
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0368	0.3344
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0806	0.0806
Echinococcus granulosus	muscleblind protein	0.0295	1	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0227	0.7677	0.7677
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0033	0.1022	0.1022
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0368	0.3344
Echinococcus multilocularis	muscleblind protein	0.0295	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0014	0.0368	0.36
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0195	0.6568	1
Leishmania major	pentamidine resistance protein 1	0.0014	0.0368	0.056
Echinococcus granulosus	intermediate filament protein	0.0027	0.0806	0.0806
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0894	0.3264
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0227	0.7677	0.7677
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.1022	0.1332
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0003	0	0.5
Mycobacterium tuberculosis	Probable drugs-transport transmembrane ATP-binding protein ABC transporter	0.0003	0	0.5
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0014	0.0368	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0014	0.0368	0.0368
Entamoeba histolytica	protein kinase, putative	0.0033	0.1022	0.929
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1429	0.1429
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0003	0	0.5
Onchocerca volvulus		0.0027	0.0806	0.1024
Echinococcus multilocularis	lamin dm0	0.0027	0.0806	0.0806
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0315	0.0315
Plasmodium falciparum	ABC transporter B family member 5, putative	0.0003	0	0.5
Plasmodium falciparum	multidrug resistance protein 1	0.0003	0	0.5
Echinococcus granulosus	multidrug resistance associated protein 1	0.0014	0.0368	0.0368
Entamoeba histolytica	protein kinase, putative	0.0033	0.1022	0.929
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.1022	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2739	0.2739
Giardia lamblia	Multidrug resistance-associated protein 1	0.0014	0.0368	0.0006
Toxoplasma gondii	AGC kinase	0.0033	0.1022	0.3732
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0368	0.3344
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2739	0.2739
Trypanosoma brucei	multidrug resistance protein E	0.0014	0.0368	0.36
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0227	0.7677	0.7677
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1429	0.1862
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1429	0.1429
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Echinococcus granulosus	Protein kinase C brain isozyme	0.0033	0.1022	0.1022
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0083	0.2739	0.2739
Entamoeba histolytica	multidrug resistance protein, putative	0.0014	0.0368	0.3344
Echinococcus granulosus	protein kinase c epsilon type	0.0033	0.1022	0.1022
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0331	0.0331
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0033	0.1022	0.1022
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Brugia malayi	hypothetical protein	0.0035	0.11	0.11
Entamoeba histolytica	protein kinase, putative	0.0033	0.1022	0.929
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2739	0.2739
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0014	0.0368	0.056
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1429	0.1429
Echinococcus multilocularis	protein kinase c epsilon type	0.0033	0.1022	0.1022
Echinococcus multilocularis	muscleblind protein 1	0.0295	1	1
Giardia lamblia	MRP-like ABC transporter	0.0014	0.0368	0.0006
Giardia lamblia	ABC transporter, putative	0.0014	0.0368	0.0006
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0368	0.0479
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0003	0	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0014	0.0368	0.0368
Leishmania major	p-glycoprotein e	0.0014	0.0368	0.056
Trichomonas vaginalis	set domain proteins, putative	0.0233	0.7867	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0033	0.1022	0.1022
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0033	0.1022	0.1022
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0033	0.1022	0.1022
Echinococcus granulosus	lamin dm0	0.0027	0.0806	0.0806
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0033	0.1022	0.1022
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0014	0.0368	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0033	0.1022	0.1022
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Entamoeba histolytica	hypothetical protein	0.0014	0.0368	0.3344
Onchocerca volvulus		0.0027	0.0806	0.1024
Entamoeba histolytica	hypothetical protein	0.0035	0.11	1
Plasmodium vivax	SET domain protein, putative	0.0029	0.0894	1
Schistosoma mansoni	lamin	0.0027	0.0806	0.105
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0011	0.0257	0.0257
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1429	0.1429
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0806	0.0806
Brugia malayi	Hr1 repeat family protein	0.0033	0.1022	0.1022
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0806	0.105
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0894	0.0894
Plasmodium falciparum	multidrug resistance-associated protein 1	0.0003	0	0.5
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0003	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Echinococcus granulosus	protein kinase c iota type	0.0033	0.1022	0.1022
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0368	0.0368
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0011	0.0261	0.0261
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.11	0.11
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.1022	0.1332
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0014	0.0368	0.056
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0894	0.1165
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0003	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0014	0.0368	0.1344
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0368	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0315	0.0315
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0033	0.1022	0.1022
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0364	0.0364
Brugia malayi	Pre-SET motif family protein	0.0029	0.0894	0.0894
Mycobacterium tuberculosis	Iron-regulated transporter IrtA	0.0003	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1429	0.1429
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0331	0.0331
Trypanosoma brucei	p-glycoprotein	0.0014	0.0368	0.36
Brugia malayi	ribosomal protein S6 kinase alpha 3	0.0195	0.6568	0.6568
Echinococcus multilocularis	musashi	0.0027	0.0806	0.0806
Echinococcus granulosus	serine:threonine protein kinase N2	0.0033	0.1022	0.1022
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0014	0.0368	0.056
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Plasmodium falciparum	ABC transporter B family member 6, putative	0.0003	0	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0894	0.1165
Toxoplasma gondii	hypothetical protein	0.0083	0.2739	1
Onchocerca volvulus		0.0233	0.7867	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0894	0.1165
Entamoeba histolytica	protein kinase, putative	0.0033	0.1022	0.929
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0003	0	0.5
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0033	0.1022	0.1022
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Brugia malayi	Protein kinase domain containing protein	0.0033	0.1022	0.1022
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0368	0.3344
Entamoeba histolytica	hypothetical protein	0.0035	0.11	1
Onchocerca volvulus		0.0029	0.0894	0.1137
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0368	0.0479
Leishmania major	ABC-thiol transporter	0.0014	0.0368	0.056
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0003	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299
Echinococcus granulosus	NDR protein kinase	0.0033	0.1022	0.1022
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0894	0.1165
Schistosoma mansoni	atypical protein kinase C	0.0033	0.1022	0.1332
Brugia malayi	multidrug resistance related protein 1	0.0014	0.0368	0.0368
Brugia malayi	ABC transporter transmembrane region family protein	0.0014	0.0368	0.0368
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.1022	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0894	0.0894
Schistosoma mansoni	serine/threonine protein kinase	0.0227	0.7677	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0014	0.0368	1
Echinococcus granulosus	lamin	0.0027	0.0806	0.0806
Entamoeba histolytica	ABC transporter, putative	0.0014	0.0368	0.3344
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0806	0.0806
Plasmodium falciparum	ABC transporter B family member 7, putative	0.0003	0	0.5
Plasmodium falciparum	ABC transporter B family member 3, putative	0.0003	0	0.5
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0033	0.1022	0.1022
Brugia malayi	p70 ribosomal S6 kinase beta	0.0033	0.1022	0.1022
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1429	0.1862
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0014	0.0368	0.0368
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0033	0.1022	0.1022
Echinococcus granulosus	multidrug resistance associated protein 7	0.0014	0.0368	0.0368
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.038	0.038
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.11	0.1433
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0368	0.0368
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0857	0.0857
Schistosoma mansoni	lamin	0.0027	0.0806	0.105
Echinococcus multilocularis	lamin	0.0027	0.0806	0.0806
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.1022	0.1332
Giardia lamblia	Multidrug resistance-associated protein 1	0.0014	0.0368	0.0006
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.1022	0.1332
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0033	0.1022	0.1022
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0003	0	0.5
Echinococcus granulosus	multidrug resistance associated protein 4	0.0011	0.0257	0.0257
Brugia malayi	Pre-SET motif family protein	0.0204	0.6898	0.6898
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0014	0.0368	0.36
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1429	0.1862
Giardia lamblia	Kinase, AGC AKT	0.0195	0.6568	1
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0032	0.0998	0.1268
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0789	0.0789
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0894	0.0894
Entamoeba histolytica	hypothetical protein	0.0035	0.11	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0806	0.0806
Echinococcus multilocularis	serine threonine protein kinase	0.0033	0.1022	0.1022
Plasmodium falciparum	multidrug resistance-associated protein 2	0.0003	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0033	0.1022	0.1022
Trypanosoma cruzi	hypothetical protein	0.0011	0.0257	0.6976
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.6898	0.6898
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0033	0.1022	1
Brugia malayi	protein kinase C II.	0.0033	0.1022	0.1022
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0003	0	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0014	0.0368	0.056
Brugia malayi	intermediate filament protein	0.0027	0.0806	0.0806
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0003	0	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.038	0.038
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0003	0	0.5
Plasmodium falciparum	multidrug resistance protein 2	0.0003	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1022	0.1022
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.1022	0.1299

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 64 uM	Inhibition of inosine monophosphate dehydrogenase in Escherichia coli	ChEMBL.	6120232

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: CHEMBL606014

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 1134582