TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 603 | Formula: C26H23ClN4O9S
H donors: 0 H acceptors: 7 LogP: 2.58 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1c(SCc2cc3cc(Cl)ccc3oc2=O)nc2c1ncnc2)COC(=O)C
InChi: 1S/C26H23ClN4O9S/c1-12(32)36-9-20-21(37-13(2)33)22(38-14(3)34)24(39-20)31-23-18(8-28-11-29-23)30-26(31)41-10-16-6-15-7-17(27)4-5-19(15)40-25(16)35/h4-8,11,20-22,24H,9-10H2,1-3H3/t20-,21-,22-,24-/m1/s1
InChiKey: IEXQNFOQPOZYCD-GBEXAXCTSA-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
Loa Loa (eye worm)	MH2 domain-containing protein	0.0355	0.3564	0.7352
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0249	0.0513
Schistosoma mansoni	alkaline phosphatase	0.065	0.675	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0149	0.1345	0.5
Trichomonas vaginalis	esterase, putative	0.0149	0.1345	0.5
Echinococcus multilocularis	peregrin	0.0029	0.0054	0.0072
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.014	0.019
Giardia lamblia	PHD finger protein 15	0.0029	0.0054	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0177	0.0239
Loa Loa (eye worm)	beta-lactamase	0.0149	0.1345	0.2775
Onchocerca volvulus		0.0097	0.0781	0.5634
Brugia malayi	jmjC domain containing protein	0.0035	0.012	0.0247
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.0768	0.1038
Schistosoma mansoni	cellular tumor antigen P53	0.0104	0.0861	0.1275
Trypanosoma cruzi	hypothetical protein, conserved	0.0149	0.1345	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0369
Echinococcus granulosus	alkaline phosphatase	0.065	0.675	0.9119
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.014	0.019
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1345	0.2775
Entamoeba histolytica	hypothetical protein	0.0037	0.014	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.014	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0149	0.1345	0.5
Onchocerca volvulus		0.0149	0.1345	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0054	0.011
Entamoeba histolytica	hypothetical protein	0.0037	0.014	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.012	0.0247
Echinococcus granulosus	tumor protein p63	0.0711	0.7402	1
Echinococcus multilocularis	alkaline phosphatase	0.065	0.675	0.9119
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1345	0.2775
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0369
Trichomonas vaginalis	D-aminoacylase, putative	0.0149	0.1345	0.5
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1345	0.2775
Onchocerca volvulus		0.0104	0.0861	0.625
Echinococcus granulosus	intestinal type alkaline phosphatase 1	0.065	0.675	0.9119
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1345	0.2775
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0557	0.0825
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1345	0.2775
Schistosoma mansoni	alkaline phosphatase	0.065	0.675	1
Echinococcus granulosus	peregrin	0.0029	0.0054	0.0072
Brugia malayi	beta-lactamase family protein	0.0149	0.1345	0.2775
Brugia malayi	MH2 domain containing protein	0.0355	0.3564	0.7352
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0054	0.5
Mycobacterium ulcerans	beta-lactamase	0.0149	0.1345	0.5
Brugia malayi	beta-lactamase family protein	0.0149	0.1345	0.2775
Echinococcus multilocularis	survival motor neuron protein 1	0.0474	0.4848	0.655
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0388	0.08
Toxoplasma gondii	ABC1 family protein	0.0149	0.1345	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0249	0.0336
Leishmania major	hypothetical protein, conserved	0.0149	0.1345	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0054	0.011
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0177	0.0239
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0249	0.0336
Brugia malayi	jmjC domain containing protein	0.0095	0.0768	0.1585
Trypanosoma brucei	hypothetical protein, conserved	0.0149	0.1345	0.5
Brugia malayi	Bromodomain containing protein	0.0029	0.0054	0.011
Echinococcus multilocularis	intestinal type alkaline phosphatase 1	0.065	0.675	0.9119
Schistosoma mansoni	hypothetical protein	0.0097	0.0781	0.1158
Echinococcus multilocularis	tumor protein p63	0.0711	0.7402	1
Mycobacterium ulcerans	hypothetical protein	0.0149	0.1345	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0149	0.1345	0.2775
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.012	0.0162
Entamoeba histolytica	hypothetical protein	0.0037	0.014	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0249	0.0369
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0149	0.1345	0.1993
Plasmodium vivax	hypothetical protein, conserved	0.0149	0.1345	1
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0054	0.0079
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0097	0.0781	0.1612
Trichomonas vaginalis	penicillin-binding protein, putative	0.0149	0.1345	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0149	0.1345	0.5
Brugia malayi	hypothetical protein	0.0474	0.4848	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1345	0.2775
Mycobacterium leprae	conserved hypothetical protein	0.0149	0.1345	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0278	0.0573
Mycobacterium leprae	Probable lipase LipE	0.0149	0.1345	0.5
Brugia malayi	hypothetical protein	0.0037	0.014	0.029
Echinococcus granulosus	alkaline phosphatase intestinal gene 2	0.065	0.675	0.9119
Onchocerca volvulus		0.0149	0.1345	1
Echinococcus granulosus	survival motor neuron protein 1	0.0474	0.4848	0.655
Onchocerca volvulus		0.0149	0.1345	1
Brugia malayi	PHD-finger family protein	0.0029	0.0054	0.011
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0249	0.0336
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0149	0.1345	0.2775
Echinococcus granulosus	intestinal type alkaline phosphatase	0.065	0.675	0.9119
Loa Loa (eye worm)	transcription factor SMAD2	0.0355	0.3564	0.7352
Mycobacterium ulcerans	esterase/lipase LipP	0.0149	0.1345	0.5
Mycobacterium ulcerans	lipase LipD	0.0149	0.1345	0.5
Echinococcus multilocularis	intestinal type alkaline phosphatase	0.065	0.675	0.9119
Schistosoma mansoni	survival motor neuron protein	0.0097	0.0781	0.1158
Brugia malayi	beta-lactamase	0.0149	0.1345	0.2775
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.0768	0.1038
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.012	0.0177
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0149	0.1345	0.1993
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0249	0.0513
Echinococcus multilocularis	alkaline phosphatase, intestinal, gene 2	0.065	0.675	0.9119
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0149	0.1345	0.1818
Loa Loa (eye worm)	hypothetical protein	0.0474	0.4848	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.012	0.0177
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.014	0.0208
Schistosoma mansoni	hypothetical protein	0.0338	0.3382	0.5011
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.012	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0861	0.1776
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0149	0.1345	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.014	0.0208
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0054	0.0072
Trichomonas vaginalis	penicillin-binding protein, putative	0.0149	0.1345	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0249	0.0336
Echinococcus granulosus	beta LACTamase domain containing family member	0.0149	0.1345	0.1818
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0054	0.0072
Schistosoma mansoni	hypothetical protein	0.0029	0.0054	0.0079

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 7.5 uM	Cytotoxicity against human Huh5-2 cells assessed as microscopically detectable alteration in cell morphology by cytostatic determination assay	ChEMBL.	21375337

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: CHEMBL1766741

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1514032