TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 701.903 | Formula: C32H47N9O5S2
H donors: 7 H acceptors: 5 LogP: 2.11 Rotable bonds: 25
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCC)NC(=O)[C@@H](NC(=O)c1ccc(cc1)/C=C/1\SC(=S)N(C1=O)CC=C)CCCNC(=N)N
InChi: 1S/C32H47N9O5S2/c1-3-5-9-22(26(34)42)38-28(44)23(10-6-7-16-33)40-29(45)24(11-8-17-37-31(35)36)39-27(43)21-14-12-20(13-15-21)19-25-30(46)41(18-4-2)32(47)48-25/h4,12-15,19,22-24H,2-3,5-11,16-18,33H2,1H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/b25-19-/t22-,23-,24-/m0/s1
InChiKey: FPZSUKNHKMOZSC-JSCKMKDKSA-N

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
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0388	0.3051	0.8242
Leishmania major	developmentally regulated phosphoprotein-like protein	0.1116	1	1
Echinococcus multilocularis	heat shock protein 90	0.0093	0.0241	0.0241
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0068	0	0.5
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0093	0.0241	1
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Trypanosoma brucei	heat shock protein, putative	0.0093	0.0241	0.0241
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.1116	1	1
Mycobacterium tuberculosis	Two component sensor kinase [second part]	0.0068	0	0.5
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0068	0	0.5
Echinococcus granulosus	heat shock protein	0.0093	0.0241	0.0241
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Mycobacterium tuberculosis	Two component sensory transduction histidine kinase MtrB	0.0068	0	0.5
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0068	0	0.5
Mycobacterium tuberculosis	Possible two component system response sensor kinase membrane associated PhoR	0.0068	0	0.5
Treponema pallidum	chemotaxis histidine kinase (cheA)	0.0068	0	0.5
Schistosoma mansoni	endoplasmin	0.0093	0.0241	0.0241
Trypanosoma brucei	heat shock protein, putative	0.0093	0.0241	0.0241
Mycobacterium leprae	Probable two-component sensor kinase	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Trypanosoma brucei	heat shock protein, putative	0.0093	0.0241	0.0241
Trypanosoma cruzi	heat shock protein 85, putative	0.0093	0.0241	0.0241
Schistosoma mansoni	pyruvate dehydrogenase	0.1116	1	1
Trypanosoma brucei	heat shock protein, putative	0.0093	0.0241	0.0241
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0068	0	0.5
Mycobacterium ulcerans	two component system response phosphate sensor kinase, PhoR	0.0068	0	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.0068	0	0.5
Mycobacterium ulcerans	sensor kinase from two component regulatory system	0.0068	0	0.5
Loa Loa (eye worm)	heat shock protein 90	0.0093	0.0241	0.0241
Schistosoma mansoni	heat shock protein	0.0093	0.0241	0.0241
Mycobacterium ulcerans	two component sensor histidine kinase TrcS	0.0068	0	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.1048	0.9349	0.9349
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0068	0	0.5
Trypanosoma brucei	Heat shock protein 83, putative	0.0093	0.0241	0.0241
Trichomonas vaginalis	heat shock protein, putative	0.0093	0.0241	1
Mycobacterium tuberculosis	Probable sensor protein KdpD	0.0068	0	0.5
Trypanosoma cruzi	heat shock protein 85, putative	0.0093	0.0241	0.0241
Echinococcus multilocularis	heat shock protein	0.0093	0.0241	0.0241
Mycobacterium ulcerans	two component sensor histidine kinase SenX3	0.0068	0	0.5
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0068	0	0.5
Trypanosoma brucei	heat shock protein 90, putative	0.0093	0.0241	0.0241
Loa Loa (eye worm)	hypothetical protein	0.1116	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0093	0.0241	0.0241
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Schistosoma mansoni	heat shock protein	0.0093	0.0241	0.0241
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0456	0.3702	1
Brugia malayi	Endoplasmin precursor	0.0093	0.0241	0.0241
Trypanosoma brucei	developmentally regulated phosphoprotein	0.1116	1	1
Toxoplasma gondii	heat shock protein HSP90	0.0093	0.0241	0.0652
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Trypanosoma brucei	heat shock protein, putative	0.0093	0.0241	0.0241
Schistosoma mansoni	pyruvate dehydrogenase	0.1048	0.9349	0.9349
Mycobacterium tuberculosis	Conserved protein	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Schistosoma mansoni	endoplasmin	0.0093	0.0241	0.0241
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Mycobacterium leprae	PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3	0.0068	0	0.5
Plasmodium falciparum	heat shock protein 90	0.0093	0.0241	1
Trypanosoma cruzi	heat shock protein 90, putative	0.008	0.0117	0.0117
Plasmodium vivax	heat shock protein 86, putative	0.0093	0.0241	1
Mycobacterium tuberculosis	Possible two component sensor kinase	0.0068	0	0.5
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Brugia malayi	heat shock protein 90	0.0093	0.0241	0.0241
Mycobacterium tuberculosis	Probable two component sensor kinase	0.0068	0	0.5
Mycobacterium tuberculosis	Possible two component sensor kinase TcrY	0.0068	0	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.0093	0.0241	1
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0068	0	0.5
Mycobacterium tuberculosis	Two component sensor kinase MprB	0.0068	0	0.5
Plasmodium vivax	endoplasmin, putative	0.0093	0.0241	1
Mycobacterium tuberculosis	Two component sensor histidine kinase TrcS	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Mycobacterium ulcerans	two component regulator - sensor kinase	0.0068	0	0.5
Plasmodium falciparum	endoplasmin, putative	0.0081	0.0124	0.5145
Trypanosoma brucei	heat shock protein, putative	0.0093	0.0241	0.0241
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.1116	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0093	0.0241	0.0241
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0388	0.3051	0.3051
Mycobacterium ulcerans	putative regultory protein	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.1116	1	1
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.0068	0	0.5
Trypanosoma cruzi	heat shock protein 85, putative	0.0093	0.0241	0.0241
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.1116	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.0093	0.0241	0.0652
Trypanosoma brucei	heat shock protein, putative	0.0093	0.0241	0.0241
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.0068	0	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0068	0	0.5
Mycobacterium ulcerans	two component sensory transduction histidine kinase MtrB	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0388	0.3051	0.3051
Trichomonas vaginalis	heat shock protein, putative	0.0081	0.0124	0.5145
Mycobacterium ulcerans	DNA gyrase subunit B	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Mycobacterium leprae	Probable two component sensor kinase MprB	0.0068	0	0.5
Chlamydia trachomatis	DNA gyrase subunit B	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0068	0	0.5
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Mycobacterium ulcerans	two component sensor kinase MprB	0.0068	0	0.5
Chlamydia trachomatis	DNA gyrase subunit B	0.0068	0	0.5
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0388	0.3051	0.3051
Loa Loa (eye worm)	endoplasmin	0.0093	0.0241	0.0241
Trypanosoma brucei	heat shock protein, putative	0.0093	0.0241	0.0241
Trichomonas vaginalis	endoplasmin, putative	0.0081	0.0124	0.5145
Leishmania major	heat shock protein 83-1	0.0093	0.0241	0.0241
Trypanosoma cruzi	Heat shock protein 83, putative	0.0093	0.0241	0.0241
Wolbachia endosymbiont of Brugia malayi	membrane associated signal transduction histidine kinase	0.0068	0	0.5
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0068	0	0.5
Echinococcus granulosus	heat shock protein 90	0.0093	0.0241	0.0241
Entamoeba histolytica	heat shock protein 90, putative	0.0093	0.0241	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Inhibition of thrombin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate at 25 uM after 10 mins by continuous fluorimetric assay	ChEMBL.	24083834

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: CHEMBL2440176

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 1790589