TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.469 | Formula: C19H17N2NaO4S2
H donors: 1 H acceptors: 5 LogP: 3.82 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)[O-])Sc1ncc(s1)c1ccccc1)O.[Na+]
InChi: 1S/C19H18N2O4S2.Na/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)27-19-20-8-12(26-19)11-6-4-3-5-7-11;/h3-10,13-14,22H,1-2H3,(H,24,25);/q;+1/p-1/t9-,10-,13-,14-;/m1./s1
InChiKey: AEIOLRGBSTZMDX-FNPUCXIFSA-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
Loa Loa (eye worm)	hypothetical protein	0.036	0.2634	0.2634
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0146	0.0212	0.048
Schistosoma mansoni	serine/threonine protein kinase	0.0146	0.0212	0.048
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0146	0.0212	0.0212
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0518	0.4426	1
Echinococcus granulosus	protein kinase C gamma type	0.0402	0.3112	0.703
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0146	0.0212	0.048
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0146	0.0212	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Loa Loa (eye worm)	hypothetical protein	0.0862	0.8341	0.8341
Loa Loa (eye worm)	hypothetical protein	0.0978	0.9655	0.9655
Schistosoma mansoni	serine/threonine protein kinase	0.0518	0.4426	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0146	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0244	0.132	0.132
Echinococcus granulosus	protein kinase c iota type	0.0262	0.1527	0.345
Schistosoma mansoni	serine/threonine protein kinase	0.0146	0.0212	0.048
Schistosoma mansoni	serine/threonine protein kinase	0.0518	0.4426	1
Echinococcus multilocularis	protein kinase c iota type	0.0262	0.1527	0.345
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0218	0.1025	1
Echinococcus granulosus	RNA directed DNA polymerase	0.0244	0.132	0.2982
Loa Loa (eye worm)	hypothetical protein	0.0862	0.8341	0.8341
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0146	0.0212	0.0212
Echinococcus multilocularis	serine threonine protein kinase	0.0402	0.3112	0.703
Brugia malayi	RasGEF domain containing protein	0.0259	0.1496	0.3306
Echinococcus multilocularis	RNA directed DNA polymerase	0.0244	0.132	0.2982
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0146	0.0212	0.048
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0488	0.4095	0.4095
Schistosoma mansoni	serine/threonine kinase	0.0146	0.0212	0.048
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0361	0.2648	0.5983
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0375	0.2811	0.2811
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0146	0.0212	0.048
Echinococcus multilocularis	protein kinase c epsilon type	0.0488	0.4095	0.9252
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0146	0.0212	0.0212
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0146	0.0212	0.048
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0146	0.0212	0.048
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0146	0.0212	0.048
Echinococcus granulosus	protein kinase c epsilon type	0.0488	0.4095	0.9252
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0146	0.0212	0.0212
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Schistosoma mansoni	atypical protein kinase C	0.0262	0.1527	0.345
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0146	0.0212	0.048
Echinococcus granulosus	Protein kinase C brain isozyme	0.0518	0.4426	1
Brugia malayi	Protein kinase c protein 2	0.0374	0.2803	0.6671
Loa Loa (eye worm)	hypothetical protein	0.0862	0.8341	0.8341
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0146	0.0212	0.0212
Schistosoma mansoni	serine/threonine protein kinase	0.0488	0.4095	0.9252
Echinococcus granulosus	serine:threonine protein kinase N2	0.0218	0.1025	0.2315
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0146	0.0212	0.0212
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Schistosoma mansoni	serine/threonine protein kinase	0.0146	0.0212	0.048
Echinococcus granulosus	NDR protein kinase	0.0146	0.0212	0.048
Trichomonas vaginalis	AGC family protein kinase	0.0146	0.0212	1
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0259	0.1488	0.1488
Brugia malayi	protein kinase C II.	0.0488	0.4095	1
Toxoplasma gondii	AGC kinase	0.0146	0.0212	0.5
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0244	0.132	0.2982
Echinococcus granulosus	serine:threonine protein kinase N2	0.0146	0.0212	0.048
Schistosoma mansoni	serine/threonine protein kinase	0.0146	0.0212	0.048
Onchocerca volvulus		0.0862	0.8341	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 100 ug ml-1	Binding affinity towards Penicillin-binding protein 2a from homogeneous MRSA COL strain using [3H]-radioligand	ChEMBL.	No reference
IC50 (binding)	= 100 ug ml-1	Binding affinity towards Penicillin-binding protein 2a from homogeneous MRSA COL strain using [3H]-radioligand	ChEMBL.	No reference
MIC (functional)	= 0.03 ug ml-1	Inhibitory activity against methicillin-sensitive staphylococcus aureus(MSSA)	ChEMBL.	No reference
MIC (functional)	= 8 ug ml-1	Inhibitory activity against enterococcus evaluated by computational method	ChEMBL.	No reference
MIC (functional)	= 16 ug ml-1	The gram-negative activity is derived from eleven strains selected from seven enteric genera	ChEMBL.	No reference
MIC (functional)	= 32 ug ml-1	Inhibitory activity against methicillin-resistant staphylococcus aureus(MRSA)	ChEMBL.	No reference
MIC (functional)	= 64 ug ml-1	Inhibitory activity against methicillin-resistant coagulase negative staphylococci (MRCNS)	ChEMBL.	No reference
Susceptibility (binding)	= 0.5	Compound was evaluated for susceptibility to DHP-I (swine kidney enzyme)	ChEMBL.	No reference
Susceptibility (binding)	= 0.5	Compound was evaluated for susceptibility to DHP-I (swine kidney enzyme)	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: CHEMBL30267

Bibliographic References

No literature references available for this target.

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Detailed information for compound 43532