TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.278 | Formula: C14H16N6NaO4P
H donors: 4 H acceptors: 6 LogP: -1.06 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc(N)c2c(n1)n(CCOC(P(=O)(O)[O-])c1ccccc1)cn2.[Na+]
InChi: 1S/C14H17N6O4P.Na/c15-11-10-12(19-14(16)18-11)20(8-17-10)6-7-24-13(25(21,22)23)9-4-2-1-3-5-9;/h1-5,8,13H,6-7H2,(H2,21,22,23)(H4,15,16,18,19);/q;+1/p-1
InChiKey: LKPWTUANPPRKRZ-UHFFFAOYSA-M

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
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1217	1	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0097	0.0463	0.8342
Schistosoma mansoni	hypothetical protein	0.1217	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0433	0.3324	0.3324
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0108	0.0555	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0097	0.0463	0.8342
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0433	0.3324	0.3324
Chlamydia trachomatis	SWIB complex protein	0.1217	1	0.5
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0433	0.3324	0.3321
Trypanosoma brucei	hypothetical protein, conserved	0.0433	0.3324	1
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0433	0.3324	0.3324
Echinococcus granulosus	zinc finger protein Ran binding	0.0433	0.3324	0.3321
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0433	0.3324	1
Brugia malayi	YY1-associated factor 2	0.0433	0.3324	0.3324
Trichomonas vaginalis	conserved hypothetical protein	0.1217	1	0.5
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0097	0.0463	0.8342
Brugia malayi	brahma associated protein 60 kDa	0.1217	1	1
Loa Loa (eye worm)	brahma associated protein	0.1217	1	1
Plasmodium vivax	hypothetical protein, conserved	0.1217	1	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0433	0.3324	0.2747
Echinococcus multilocularis	zinc finger protein Ran binding	0.0433	0.3324	0.3321
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0433	0.3324	0.3324
Loa Loa (eye worm)	hypothetical protein	0.0433	0.3324	0.3324
Leishmania major	hypothetical protein, conserved	0.0433	0.3324	1
Schistosoma mansoni	RNA binding protein	0.0433	0.3324	0.2747
Chlamydia trachomatis	DNA topoisomerase I	0.1217	1	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0097	0.0463	0.8342
Echinococcus granulosus	Zinc finger RanBP2 type	0.0433	0.3324	0.3321
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0433	0.3324	0.2662
Trypanosoma cruzi	WLM domain containing protein, putative	0.0433	0.3324	1
Schistosoma mansoni	hypothetical protein	0.1217	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1217	1	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1217	1	1
Echinococcus multilocularis	ring and YY1 binding protein	0.0433	0.3324	0.3321
Onchocerca volvulus		0.0433	0.3324	0.2662
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0433	0.3324	0.3324
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1217	1	1
Leishmania major	hypothetical protein, conserved	0.0433	0.3324	1
Trypanosoma brucei	hypothetical protein, conserved	0.0433	0.3324	1
Leishmania major	hypothetical protein, conserved	0.0433	0.3324	1
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0433	0.3324	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0433	0.3324	1
Onchocerca volvulus		0.0433	0.3324	0.2662
Mycobacterium tuberculosis	Probable oxidoreductase	0.0108	0.0555	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0433	0.3324	0.3321
Trypanosoma cruzi	WLM domain containing protein, putative	0.0433	0.3324	1
Schistosoma mansoni	zinc finger protein	0.0433	0.3324	0.2747
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0433	0.3324	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0108	0.0555	1
Onchocerca volvulus		0.1217	1	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1217	1	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0433	0.3324	0.3321
Echinococcus granulosus	ring and YY1 binding protein	0.0433	0.3324	0.3321
Leishmania major	hypothetical protein, conserved	0.0433	0.3324	1
Echinococcus multilocularis	tumor protein p63	0.1014	0.8271	0.827
Echinococcus granulosus	tumor protein p63	0.1014	0.8271	0.827
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0433	0.3324	0.3324
Loa Loa (eye worm)	hypothetical protein	0.0433	0.3324	0.3324
Onchocerca volvulus		0.0433	0.3324	0.2662
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0108	0.0555	1
Schistosoma mansoni	cellular tumor antigen P53	0.0148	0.0902	0.0116
Schistosoma mansoni	fusion	0.0433	0.3324	0.2747
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1217	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.1217	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0433	0.3324	1
Leishmania major	hypothetical protein, conserved	0.0433	0.3324	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1217	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0433	0.3324	1
Mycobacterium tuberculosis	Probable reductase	0.0097	0.0463	0.8342
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1217	1	1
Onchocerca volvulus		0.0433	0.3324	0.2662
Schistosoma mansoni	brg-1 associated factor	0.1217	1	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0902	0.0902
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0097	0.0463	0.8342
Schistosoma mansoni	hypothetical protein	0.1217	1	1
Schistosoma mansoni	hypothetical protein	0.0433	0.3324	0.2747
Brugia malayi	SWIB/MDM2 domain containing protein	0.1217	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0433	0.3324	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0433	0.3324	0.3324
Loa Loa (eye worm)	hypothetical protein	0.0433	0.3324	0.3324
Echinococcus multilocularis	SWI:SNF matrix associated	0.1217	1	1
Toxoplasma gondii	ran binding protein	0.0433	0.3324	0.3324
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0433	0.3324	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0433	0.3324	1
Loa Loa (eye worm)	hypothetical protein	0.0433	0.3324	0.3324
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0433	0.3324	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1217	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2028415

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1644675