TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 528.552 | Formula: C27H25N2NaO6S
H donors: 1 H acceptors: 6 LogP: 4.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)[O-])CN(S(=O)(=O)c1ccccc1)c1ccc2c(c1)cccc2)O.[Na+]
InChi: 1S/C27H26N2O6S.Na/c1-16-22(25(27(32)33)29-24(16)23(17(2)30)26(29)31)15-28(36(34,35)21-10-4-3-5-11-21)20-13-12-18-8-6-7-9-19(18)14-20;/h3-14,16-17,23-24,30H,15H2,1-2H3,(H,32,33);/q;+1/p-1/t16-,17+,23+,24+;/m0./s1
InChiKey: FABGHTHAQQLZLH-KQQKGOQFSA-M

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
Brugia malayi	hypothetical protein	0.0073	0.0226	0.0226
Echinococcus granulosus	zinc finger transcription factor gli2	0.0312	0.1156	0.1156
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0019	0.0019
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0049	0.0132	0.0132
Onchocerca volvulus		0.0212	0.0768	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0119	0.0119
Entamoeba histolytica	hypothetical protein	0.0073	0.0226	1
Loa Loa (eye worm)	dihydrofolate reductase	0.2585	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.0411	0.0411
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0049	0.0132	0.0132
Brugia malayi	Dihydrofolate reductase	0.2585	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0005	0.0005
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Loa Loa (eye worm)	hypothetical protein	0.005	0.0139	0.0139
Schistosoma mansoni	hypothetical protein	0.0016	0.0005	0.0005
Plasmodium vivax	aspartyl proteinase, putative	0.0049	0.0132	0.0255
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.0226	0.0226
Brugia malayi	ImpB/MucB/SamB family protein	0.0045	0.0119	0.0119
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0019	0.0019
Echinococcus multilocularis	dna polymerase eta	0.0045	0.0119	0.0119
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0019	0.0019
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0005	0.0005
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.0411	0.0411
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0312	0.1156	0.1156
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1295	0.498	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0019	0.0028
Plasmodium vivax	plasmepsin IV, putative	0.0049	0.0132	0.0255
Brugia malayi	thymidylate synthase	0.0212	0.0768	0.0768
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Echinococcus multilocularis	thymidylate synthase	0.0212	0.0768	0.0768
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0077	0.0077
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0019	0.0019
Trypanosoma brucei	DNA polymerase eta, putative	0.0045	0.0119	0.0228
Schistosoma mansoni	hypothetical protein	0.0034	0.0077	0.0077
Schistosoma mansoni	dihydrofolate reductase	0.2585	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1295	0.498	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0005	0.0005
Brugia malayi	Zinc finger, C2H2 type family protein	0.0312	0.1156	0.1156
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1295	0.498	1
Echinococcus granulosus	thymidylate synthase	0.0212	0.0768	0.0768
Echinococcus multilocularis	dihydrofolate reductase	0.2585	1	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0212	0.0768	0.0763
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0005	0.0005
Toxoplasma gondii	aspartyl protease ASP1	0.0049	0.0132	0.0255
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0005	0.0005
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0139	0.0139
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0019	0.0028
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.0226	0.0226
Plasmodium falciparum	plasmepsin VI	0.0049	0.0132	0.0255
Loa Loa (eye worm)	zinc finger protein	0.0312	0.1156	0.1156
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0139	0.0139
Echinococcus granulosus	GPCR family 2	0.0016	0.0005	0.0005
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0005	0.0005
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0019	0.0019
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0005	0.0005
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1295	0.498	1
Plasmodium falciparum	plasmepsin I	0.0049	0.0132	0.0255
Trypanosoma cruzi	DNA polymerase eta, putative	0.0045	0.0119	0.0228
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Brugia malayi	hypothetical protein	0.0101	0.0336	0.0336
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0049	0.0132	0.0132
Echinococcus granulosus	dihydrofolate reductase	0.2585	1	1
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.2585	1	1
Schistosoma mansoni	hypothetical protein	0.0016	0.0005	0.0005
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0212	0.0768	0.0768
Entamoeba histolytica	hypothetical protein	0.0073	0.0226	1
Plasmodium falciparum	plasmepsin II	0.0049	0.0132	0.0255
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Echinococcus granulosus	dna polymerase eta	0.0045	0.0119	0.0119
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0005	0.0005
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0139	0.0139
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0005	0.0005
Trypanosoma brucei	unspecified product	0.0019	0.0019	0.0028
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1295	0.498	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.2585	1	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0143	0.05	0.05
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0032	0.0067	0.0123
Entamoeba histolytica	hypothetical protein	0.0073	0.0226	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0019	0.0019
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0101	0.0336	0.0664
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0005	0.0005
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0005	0.0005
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0019	0.0014
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0005	0.0005
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Leishmania major	DNA polymerase eta, putative	0.0032	0.0067	0.0123
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.2585	1	1
Mycobacterium ulcerans	thymidylate synthase	0.0212	0.0768	0.0751
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0019	0.0028
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0019	0.0028
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0005	0.0005
Brugia malayi	MH2 domain containing protein	0.012	0.0411	0.0411
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0049	0.0132	0.3574
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Mycobacterium tuberculosis	Hypothetical protein	0.0101	0.0336	0.0331
Loa Loa (eye worm)	thymidylate synthase	0.0212	0.0768	0.0768
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0019	0.0019
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Schistosoma mansoni	hypothetical protein	0.0073	0.0226	0.0226
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0049	0.0132	0.0132
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0005	0.0005
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Chlamydia trachomatis	dihydrofolate reductase	0.2585	1	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0005	0.0005
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0077	0.0077
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.0226	0.0226
Schistosoma mansoni	cathepsin D (A01 family)	0.0143	0.05	0.05
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0005	0.0005
Entamoeba histolytica	hypothetical protein	0.0073	0.0226	1
Leishmania major	DNA polymerase eta, putative	0.0045	0.0119	0.0228
Schistosoma mansoni	hypothetical protein	0.0016	0.0005	0.0005
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0.0336	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0005	0.0005
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0005	0.0005
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0049	0.0132	0.0255
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0005	0.0005
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Trypanosoma cruzi	DNA polymerase eta, putative	0.0032	0.0067	0.0123
Plasmodium falciparum	plasmepsin IV	0.0049	0.0132	0.0255
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1295	0.498	1
Schistosoma mansoni	DNA polymerase eta	0.0045	0.0119	0.0119
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0019	0.0028
Schistosoma mansoni	hypothetical protein	0.0016	0.0005	0.0005
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0132	0.0132
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0019	0.0014

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 64 ug ml-1	Antibacterial activity against MRSA strain COL	ChEMBL.	10201827

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

No external resources registered for this compound

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 274654