TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 526.993 | Formula: C28H19ClN4O3S
H donors: 0 H acceptors: 3 LogP: 7.27 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)c1ccc(o1)C1CC(=NN1c1scc(n1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1
InChi: 1S/C28H19ClN4O3S/c29-21-10-6-20(7-11-21)26-14-15-27(36-26)25-16-23(18-4-2-1-3-5-18)31-32(25)28-30-24(17-37-28)19-8-12-22(13-9-19)33(34)35/h1-15,17,25H,16H2
InChiKey: OSRYQVAQOURJRZ-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

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
Giardia lamblia	Kinase, NEK	0.0151	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.9304	0.9838	1
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	cysteine surface protein, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	ankyrin repeat protein	0.0151	0	0.5
Plasmodium falciparum	protein kinase, putative	0.0151	0	0.5
Mycobacterium ulcerans	carbonic anhydrase	0.1168	0.1093	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	receptor protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0326	0.0188	0.0669
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Echinococcus multilocularis	carbonic anhydrase II	0.0203	0.0056	0.0057
Plasmodium falciparum	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.1168	0.1093	1
Toxoplasma gondii	protein kinase	0.0151	0	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0203	0.0056	1
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Plasmodium falciparum	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase with ankyrin repeats, putative	0.0151	0	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.9304	0.9838	1
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Onchocerca volvulus	Putative sulfate transporter	0.0233	0.0089	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0203	0.0056	0.0057
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	receptor protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.9304	0.9838	1
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Toxoplasma gondii	STE kinase	0.0151	0	0.5
Plasmodium vivax	protein kinase, putative	0.0151	0	0.5
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Onchocerca volvulus		0.0233	0.0089	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0151	0	0.5
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.9304	0.9838	1
Giardia lamblia	Kinase	0.0151	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.9304	0.9838	1
Trichomonas vaginalis	conserved hypothetical protein	0.1168	0.1093	1
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0203	0.0056	1
Entamoeba histolytica	serine/threonine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Giardia lamblia	Kinase, NEK	0.0151	0	0.5
Echinococcus granulosus	carbonic anhydrase II	0.0203	0.0056	0.0057
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0203	0.0056	0.0056
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0203	0.0056	0.0057
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Mycobacterium leprae	Probable transmembrane transport protein	0.0269	0.0128	0.5
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	ankyrin repeat protein	0.0151	0	0.5
Toxoplasma gondii	protein kinase domain-containing protein	0.0151	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0151	0	0.5
Entamoeba histolytica	tyrosine- protein kinase 2, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Trypanosoma brucei	carbonic anhydrase-like protein	0.0203	0.0056	1
Entamoeba histolytica	protein tyrosine kinase domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0203	0.0056	0.0056
Entamoeba histolytica	leucine-rich repeat domain-containing protein	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.9304	0.9838	1
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1111	0.1032	1
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	serine/threonine kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Giardia lamblia	Protein 21.1	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Loa Loa (eye worm)	carbonic anhydrase 3	0.0203	0.0056	0.0057
Entamoeba histolytica	tyrosin kinase, putative	0.0151	0	0.5
Entamoeba histolytica	tyrosine kinase, putative	0.0151	0	0.5
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0203	0.0056	0.0057
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5
Entamoeba histolytica	hypothetical protein	0.0151	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0151	0	0.5
Leishmania major	carbonic anhydrase-like protein	0.0203	0.0056	1
Entamoeba histolytica	protein kinase domain containing protein	0.0151	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IZ (functional)	= 11 mm	Antibacterial activity against Escherichia coli ATCC 25922 assessed as growth inhibition at 1.56 to 25 ug/mL	ChEMBL.	No reference
MIC (functional)	= 12.5 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 assessed as growth inhibition by serial plate dilution method	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: CHEMBL2282746

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 1798654