TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.553 | Formula: C23H30N5O6PS
H donors: 2 H acceptors: 6 LogP: 2.37 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCCN(c1ncnc2c1nc(n2[C@@H]1O[C@H]2[C@H]([C@H]1O)OP(=O)(OC2)O)SCc1ccccc1)CCC
InChi: 1S/C23H30N5O6PS/c1-3-10-27(11-4-2)20-17-21(25-14-24-20)28(23(26-17)36-13-15-8-6-5-7-9-15)22-18(29)19-16(33-22)12-32-35(30,31)34-19/h5-9,14,16,18-19,22,29H,3-4,10-13H2,1-2H3,(H,30,31)/t16-,18-,19-,22-/m1/s1
InChiKey: SRECOCBZSLAAFG-WGQQHEPDSA-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

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 multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.0362	0.0348
Schistosoma mansoni	hypothetical protein	0.0384	0.2241	0.2241
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0015	0.0015
Loa Loa (eye worm)	MBCTL1	0.0058	0.0112	0.0112
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0015	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.0362	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0112	0.0112
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.1571	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0015	0.5
Leishmania major	hypothetical protein, conserved	0.0043	0.0015	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.0362	0.0362
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0058	0.0112	0.0112
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0015	0.0015
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0066	0.0066
Echinococcus granulosus	histone acetyltransferase MYST2	0.0058	0.0112	0.0097
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0015	0.0015
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0015	0.5
Toxoplasma gondii	ABC1 family protein	0.0043	0.0015	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0015	0.5
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0058	0.0112	0.0097
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0201	0.1044	0.1031
Brugia malayi	beta-lactamase family protein	0.0043	0.0015	0.0015
Echinococcus granulosus	polycomb protein SCMH1	0.0051	0.0066	0.0051
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0015	0.5
Schistosoma mansoni	hypothetical protein	0.031	0.1756	0.1756
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.0362	0.0362
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0015	0.5
Echinococcus granulosus	SAM and MBT domain containing protein	0.0051	0.0066	0.0051
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0058	0.0112	0.0097
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0058	0.0112	0.0112
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.0362	0.0348
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0015	0.5
Onchocerca volvulus		0.0051	0.0066	1
Schistosoma mansoni	sex comb on midleg homolog	0.0051	0.0066	0.0066
Trichomonas vaginalis	esterase, putative	0.0043	0.0015	0.5
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.1571	1	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0051	0.0066	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0015	0.0015
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0015	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0.0015	0.5
Echinococcus granulosus	geminin	0.0384	0.2241	0.223
Loa Loa (eye worm)	hypothetical protein	0.1571	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0123	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0015	0.0015
Brugia malayi	beta-lactamase family protein	0.0043	0.0015	0.0015
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0201	0.1044	0.1031
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0276	0.1533	1
Loa Loa (eye worm)	mbt repeat family protein	0.0051	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0015	0.0015
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0015	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0015	0.0015
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0015	0.0015
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.1571	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0015	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0015	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.0362	0.0362
Schistosoma mansoni	hypothetical protein	0.0384	0.2241	0.2241
Brugia malayi	mbt repeat family protein	0.0051	0.0066	0.0066
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0123	0.0123
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0051	0.0066	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0096	0.0362	0.0362
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0123	0.0123
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0015	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0123	0.0123
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0051	0.0066	0.0066
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.0362	0.0348
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0096	0.0362	0.0362
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0015	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0015	0.0015
Brugia malayi	beta-lactamase	0.0043	0.0015	0.0015
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0015	0.5
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0051	0.0066	0.0051
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0058	0.0112	0.0097
Echinococcus multilocularis	geminin	0.0384	0.2241	0.223
Brugia malayi	mbt repeat family protein	0.0051	0.0066	0.0066

Activities

No activities found for this compound.

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: CHEMBL3142457

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 1847986