TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 547.6 | Formula: C21H22N3NaO7S3
H donors: 3 H acceptors: 7 LogP: 1.81 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)[O-])CSC(=S)N1CCN(CC1)C(=O)c1ccc(c(c1)O)O)O.[Na+]
InChi: 1S/C21H23N3O7S3.Na/c1-10(25)15-18(29)24-16(20(30)31)14(34-19(15)24)9-33-21(32)23-6-4-22(5-7-23)17(28)11-2-3-12(26)13(27)8-11;/h2-3,8,10,15,19,25-27H,4-7,9H2,1H3,(H,30,31);/q;+1/p-1/t10-,15+,19-;/m1./s1
InChiKey: XDIMEBDEKMZQPZ-NFTJIVJOSA-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
Schistosoma mansoni	UDP-glucose 4-epimerase	0.0051	0.0045	0.0143
Trichomonas vaginalis	histone deacetylase, putative	0.0238	0.0509	1
Plasmodium falciparum	histone deacetylase, putative	0.0214	0.045	0.8768
Trypanosoma cruzi	histone deacetylase, putative	0.0214	0.045	0.8768
Echinococcus granulosus	histone deacetylase 3	0.0238	0.0509	1
Echinococcus multilocularis	histone deacetylase	0.0214	0.045	0.8842
Echinococcus multilocularis	disco interacting protein 2	0.0038	0.0012	0.0244
Loa Loa (eye worm)	histone deacetylase 7A	0.0214	0.045	0.8842
Schistosoma mansoni	histone deacetylase hda2	0.0102	0.0171	0.0546
Giardia lamblia	Histone deacetylase	0.0238	0.0509	1
Trypanosoma brucei	histone deacetylase 2	0.0102	0.0171	0.0453
Echinococcus multilocularis	histone deacetylase 7	0.0214	0.045	0.8842
Trypanosoma cruzi	UDP-galactose 4-epimerase, putative	0.0051	0.0045	0.0299
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0102	0.0171	1
Trichomonas vaginalis	histone deacetylase, putative	0.0238	0.0509	1
Plasmodium vivax	histone deacetylase, putative	0.0102	0.0171	0.2946
Loa Loa (eye worm)	phosphatidylinositol glycan anchor biosynthesis protein	0.0046	0.0031	0.0602
Trypanosoma cruzi	histone deacetylase, putative	0.0214	0.045	0.8768
Trypanosoma brucei	histone deacetylase 3	0.0214	0.045	0.1349
Trypanosoma brucei	RNA helicase, putative	0.1295	0.3138	1
Echinococcus multilocularis	histone deacetylase 6	0.022	0.0465	0.9142
Echinococcus multilocularis	UDP glucose 4 epimerase	0.0051	0.0045	0.0883
Toxoplasma gondii	UDP-glucose 4-epimerase	0.0051	0.0045	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0012	0.0244
Echinococcus granulosus	histone deacetylase 8	0.0102	0.0171	0.3371
Brugia malayi	Histone deacetylase family protein	0.0214	0.045	0.8842
Echinococcus granulosus	UDP glucose 4 epimerase	0.0051	0.0045	0.0883
Trypanosoma cruzi	histone deacetylase 1, putative	0.0238	0.0509	1
Trichomonas vaginalis	histone deacetylase, putative	0.0238	0.0509	1
Leishmania major	histone deacetylase, putative	0.0238	0.0509	1
Plasmodium falciparum	histone deacetylase 2	0.0214	0.045	0.8768
Toxoplasma gondii	histone deacetylase HDAC4	0.0102	0.0171	0.2946
Loa Loa (eye worm)	hypothetical protein	0.0238	0.0509	1
Plasmodium vivax	histone deacetylase 1, putative	0.0238	0.0509	1
Schistosoma mansoni	histone deacetylase hda2	0.022	0.0465	0.1482
Trypanosoma cruzi	histone deacetylase 1, putative	0.0238	0.0509	1
Brugia malayi	Disco-interacting protein 2 homolog	0.0038	0.0012	0.0244
Schistosoma mansoni	histone deacetylase 1 2 3	0.0102	0.0171	0.0546
Entamoeba histolytica	UDP-glucose 4-epimerase, putative	0.0051	0.0045	0.0299
Schistosoma mansoni	hypothetical protein	0.1295	0.3138	1
Leishmania major	udp-glc 4-epimerase, putative	0.005	0.004	0.0205
Trypanosoma cruzi	histone deacetylase, putative	0.0214	0.045	0.8768
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0238	0.0509	1
Loa Loa (eye worm)	histone deacetylase 1	0.0238	0.0509	1
Echinococcus granulosus	histone deacetylase 6	0.0214	0.045	0.8842
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0051	0.0045	0.0299
Trichomonas vaginalis	histone deacetylase, putative	0.0238	0.0509	1
Toxoplasma gondii	hypothetical protein	0.0084	0.0126	0.2001
Schistosoma mansoni	histone deacetylase	0.0238	0.0509	0.1621
Trypanosoma brucei	UDP-galactose 4-epimerase	0.005	0.004	0.0032
Echinococcus granulosus	disco interacting protein 2	0.0038	0.0012	0.0244
Echinococcus multilocularis	histone deacetylase 6	0.0214	0.045	0.8842
Leishmania major	histone deacetylase, putative	0.0214	0.045	0.8768
Toxoplasma gondii	histone deacetylase HDAC1	0.0214	0.045	0.8768
Trypanosoma cruzi	UDP-galactose 4-epimerase	0.0051	0.0045	0.0299
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.4008	0.9887	1
Trypanosoma cruzi	histone deacetylase, putative	0.0102	0.0171	0.2946
Plasmodium vivax	histone deacetylase 2, putative	0.0214	0.045	0.8768
Leishmania major	histone deacetylase, putative	0.0214	0.045	0.8768
Schistosoma mansoni	histone deacetylase 4 5	0.0214	0.045	0.1433
Schistosoma mansoni	histone deacetylase	0.0238	0.0509	0.1621
Brugia malayi	histone deacetylase 3 (HD3)	0.0238	0.0509	1
Trichomonas vaginalis	UDP-glucose 4-epimerase, putative	0.0051	0.0045	0.0299
Echinococcus granulosus	histone deacetylase 1	0.0238	0.0509	1
Trichomonas vaginalis	histone deacetylase, putative	0.0238	0.0509	1
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.4054	1	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0211	0.4144
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0238	0.0509	1
Brugia malayi	Uncharacterized LmbE-like protein, COG2120 containing protein	0.0046	0.0031	0.0602
Echinococcus granulosus	histone deacetylase 6	0.022	0.0465	0.9142
Schistosoma mansoni	disco-interacting protein 2 (dip2)	0.0038	0.0012	0.0039
Loa Loa (eye worm)	UDP galactose 4'-epimerase	0.0051	0.0045	0.0883
Toxoplasma gondii	histone deacetylase HDAC2	0.0238	0.0509	1
Schistosoma mansoni	histone deacetylase 4 5	0.0214	0.045	0.1433
Brugia malayi	histone deacetylase 11	0.0102	0.0171	0.3371
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0084	0.0126	0.2001
Echinococcus multilocularis	histone deacetylase 1	0.0238	0.0509	1
Echinococcus granulosus	histone deacetylase 6	0.0214	0.045	0.8842
Echinococcus granulosus	histone deacetylase 7	0.0214	0.045	0.8842
Trypanosoma brucei	histone deacetylase 4	0.0214	0.045	0.1349
Brugia malayi	UDP galactose 4'-epimerase	0.0051	0.0045	0.0883
Echinococcus multilocularis	histone deacetylase 6	0.0214	0.045	0.8842
Loa Loa (eye worm)	histone deacetylase 11	0.0102	0.0171	0.3371
Echinococcus multilocularis	histone deacetylase 8	0.0102	0.0171	0.3371
Plasmodium vivax	histone deacetylase, putative	0.0214	0.045	0.8768
Trichomonas vaginalis	histone deacetylase, putative	0.0238	0.0509	1
Onchocerca volvulus		0.0038	0.0012	0.0723
Echinococcus multilocularis	histone deacetylase 3	0.0238	0.0509	1
Toxoplasma gondii	histone deacetylase HDAC5	0.0102	0.0171	0.2946
Loa Loa (eye worm)	histone deacetylase	0.0214	0.045	0.8842
Brugia malayi	Histone deacetylase 1	0.0238	0.0509	1
Loa Loa (eye worm)	histone deacetylase 3	0.0238	0.0509	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0238	0.0509	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0171	0.3371
Trypanosoma brucei	histone deacetylase 1	0.0238	0.0509	0.1539
Toxoplasma gondii	histone deacetylase HDAC3	0.0238	0.0509	1
Brugia malayi	Histone deacetylase family protein	0.0214	0.045	0.8842
Echinococcus granulosus	histone deacetylase	0.0214	0.045	0.8842
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0238	0.0509	1
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0051	0.0045	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0196	0.3845
Schistosoma mansoni	N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase	0.0046	0.0031	0.0098
Trypanosoma cruzi	histone deacetylase, putative	0.0102	0.0171	0.2946
Giardia lamblia	UDP-glucose 4-epimerase	0.005	0.004	0.0205
Echinococcus multilocularis	N acetylglucosaminyl phosphatidylinositol	0.0046	0.0031	0.0602
Plasmodium falciparum	histone deacetylase 1	0.0238	0.0509	1
Leishmania major	histone deacetylase, putative	0.0238	0.0509	1
Trypanosoma brucei	histone deacetylase, putative	0.0214	0.045	0.1349
Entamoeba histolytica	histone deacetylase, putative	0.0238	0.0509	1
Echinococcus granulosus	N acetylglucosaminyl phosphatidylinositol	0.0046	0.0031	0.0602

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	0 ug ml-1	Compound was tested in vitro for its antibacterial activity against Pseudomonas aeruginosa VR5; No data	ChEMBL.	No reference
MIC (functional)	= 0.25 ug ml-1	Antibacterial activity against Staphylococcus aureus ATCC 25923	ChEMBL.	No reference
MIC (functional)	= 0.5 ug ml-1	Antibacterial activity against Escherichia coli DC2, hyperpermeable strain	ChEMBL.	No reference
MIC (functional)	= 0.5 ug ml-1	Antibacterial activity against Escherichia coli DC2, hyperpermeable strain	ChEMBL.	No reference
MIC (functional)	= 1 ug ml-1	Antibacterial activity against Staphylococcus aureus MR 0.13	ChEMBL.	No reference
MIC (functional)	> 32 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922	ChEMBL.	No reference
MIC (functional)	> 32 ug ml-1	Antibacterial activity against Pseudomonas aeruginosa ATCC 27853	ChEMBL.	No reference
MIC (functional)	> 32 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922	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: CHEMBL307523

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 114589