TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 315.756 | Formula: C12H18ClN5O3
H donors: 5 H acceptors: 4 LogP: -1.27 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COCC1NC(C(C1O)O)c1c[nH]c2c1ncnc2N.Cl
InChi: 1S/C12H17N5O3.ClH/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13;/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16);1H
InChiKey: MPRGXCOUNVQXQF-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
Homo sapiens	methylthioadenosine phosphorylase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania braziliensis	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania mexicana	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Candida albicans	ADH2 expression	Get druggable targets OG5_128424	All targets in OG5_128424
Schistosoma japonicum	ko:K00772 5'-methylthioadenosine phosphorylase [EC2.4.2.28], putative	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania donovani	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	Get druggable targets OG5_128424	All targets in OG5_128424
Mycobacterium tuberculosis	Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase)	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma brucei gambiense	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Echinococcus multilocularis	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma congolense	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Candida albicans	ADH2 expression	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania major	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Brugia malayi	MTAP	Get druggable targets OG5_128424	All targets in OG5_128424
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424
Schistosoma mansoni	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Schistosoma mansoni	methylthioadenosine phosphorylase	Get druggable targets OG5_128424	All targets in OG5_128424
Leishmania infantum	methylthioadenosine phosphorylase, putative	Get druggable targets OG5_128424	All targets in OG5_128424

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	purine nucleoside phosphorylase I, inosine and guanosine-specific family protein	methylthioadenosine phosphorylase	283 aa	259 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0069	0.2468	0.1321
Brugia malayi	MH2 domain containing protein	0.0124	0.6473	0.5936
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0123	0.64	0.522
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0069	0.2468	0.1321
Leishmania major	methylthioadenosine phosphorylase, putative	0.0172	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0123	0.64	0.522
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.2956	0.2244
Trypanosoma brucei	DNA polymerase IV, putative	0.0109	0.5425	0.4962
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1894	0.1074
Echinococcus multilocularis	dna polymerase kappa	0.0123	0.64	0.5852
Trypanosoma brucei	unspecified product	0.0109	0.5425	0.4962
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1894	0.1074
Schistosoma mansoni	DNA polymerase eta	0.0069	0.2468	0.1321
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2468	0.1321
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0172	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0123	0.64	0.6036
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0172	1	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0082	0.3444	0.1871
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0172	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0123	0.64	0.522
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1894	0.1074
Leishmania major	DNA polymerase kappa, putative	0.0082	0.3444	0.1295
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.3444	0.2781
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0172	1	1
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0172	1	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0069	0.2468	0.1321
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Echinococcus granulosus	dna polymerase eta	0.0069	0.2468	0.1321
Loa Loa (eye worm)	hypothetical protein	0.0142	0.7779	0.7441
Mycobacterium tuberculosis	Probable 5'-methylthioadenosine phosphorylase Pnp (MTA phosphorylase)	0.014	0.7681	1
Echinococcus granulosus	dna polymerase kappa	0.0123	0.64	0.5852
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0082	0.3444	0.1295
Trypanosoma brucei	DNA polymerase IV, putative	0.0123	0.64	0.6036
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.2956	0.2244
Echinococcus multilocularis	dna polymerase eta	0.0069	0.2468	0.1321
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0069	0.2468	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0069	0.2468	0.1321
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0123	0.64	0.5
Onchocerca volvulus	Huntingtin homolog	0.0142	0.7779	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0123	0.64	0.522
Giardia lamblia	DINP protein human, muc B family	0.0082	0.3444	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.6473	0.5936
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0172	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.6473	0.5936
Loa Loa (eye worm)	hypothetical protein	0.0142	0.7779	0.7441
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0035	0	0.5
Brugia malayi	polk-prov protein	0.0075	0.2956	0.1883
Loa Loa (eye worm)	hypothetical protein	0.0075	0.2956	0.1883
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0172	1	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0069	0.2468	0.1321
Trypanosoma brucei	DNA polymerase eta, putative	0.0069	0.2468	0.1707
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0172	1	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0069	0.2468	0.1321
Onchocerca volvulus	Huntingtin homolog	0.0142	0.7779	0.5
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0172	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Brugia malayi	hypothetical protein	0.0142	0.7779	0.7441
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Trypanosoma brucei	DNA polymerase kappa, putative	0.0123	0.64	0.6036
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0069	0.2468	0.1321
Trichomonas vaginalis	DNA polymerase eta, putative	0.0123	0.64	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	nM	Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase; nd = Not determined	ChEMBL.	15163207
Ki (binding)	= 134 nM	Initial dissociation constant towards human 5'-methylthioadenosine phosphorylase	ChEMBL.	15163207

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: CHEMBL544574

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 1039326