TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 626.765 | Formula: C26H34N4O8S3
H donors: 2 H acceptors: 7 LogP: 2.3 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@H](C)[C@@H](Oc2c(CC1=O)cc(cc2)NS(=O)(=O)c1c(C)noc1C)CN(S(=O)(=O)c1cccs1)C)C
InChi: 1S/C26H34N4O8S3/c1-16-13-30(17(2)15-31)24(32)12-20-11-21(28-40(33,34)26-18(3)27-38-19(26)4)8-9-22(20)37-23(16)14-29(5)41(35,36)25-7-6-10-39-25/h6-11,16-17,23,28,31H,12-15H2,1-5H3/t16-,17+,23-/m0/s1
InChiKey: JECMABXLVLPZJA-MFEFFIJZSA-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
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0018	0.0701	0.0343
Entamoeba histolytica	BAR/SH3 domain containing protein	0.0013	0.0371	0.1038
Schistosoma mansoni	growth factor receptor-bound protein	0.0017	0.0629	0.0268
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0018	0.0701	0.0343
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0018	0.0701	0.0343
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0173	1	1
Schistosoma mansoni	tyrosine kinase	0.0018	0.0701	0.0343
Loa Loa (eye worm)	SRC-1	0.0018	0.0701	0.0343
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0017	0.0629	0.0268
Loa Loa (eye worm)	AUR protein kinase	0.0066	0.3574	0.3326
Brugia malayi	serine/threonine-protein kinase 6	0.0066	0.3574	0.3326
Entamoeba histolytica	unconventional myosin IB	0.0013	0.0371	0.1038
Echinococcus multilocularis	NCK adaptor protein	0.0017	0.0629	0.0268
Brugia malayi	SRC-1	0.0018	0.0701	0.0343
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0018	0.0701	0.0343
Echinococcus multilocularis	c src tyrosine kinase	0.0018	0.0701	0.0343
Echinococcus granulosus	mitogen activated protein kinase	0.0173	1	1
Entamoeba histolytica	hypothetical protein	0.0013	0.0371	0.1038
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0018	0.0701	0.0343
Giardia lamblia	Kinase, CMGC MAPK	0.0173	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.3574	0.3326
Entamoeba histolytica	protein kinase , putative	0.0066	0.3574	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0018	0.0701	0.0343
Entamoeba histolytica	hypothetical protein	0.0013	0.0371	0.1038
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0018	0.0701	0.0343
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.3574	0.3326
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0018	0.0701	0.0343
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0173	1	1
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0066	0.3574	1
Entamoeba histolytica	hypothetical protein, conserved	0.0013	0.0371	0.1038
Schistosoma mansoni	tyrosine kinase	0.0018	0.0701	0.0343
Trypanosoma cruzi	aurora B kinase, putative	0.0066	0.3574	0.3326
Trichomonas vaginalis	CMGC family protein kinase	0.0173	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0629	0.0268
Schistosoma mansoni	protein kinase	0.0066	0.3574	0.3326
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0018	0.0701	0.0343
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0173	1	1
Entamoeba histolytica	protein kinase, putative	0.0066	0.3574	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0018	0.0701	0.0343
Echinococcus granulosus	tyrosine protein kinase Lyn	0.002	0.0826	0.0473
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0173	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0173	1	1
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0066	0.3574	0.3326
Schistosoma mansoni	serine/threonine protein kinase	0.0173	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.3574	0.3326
Trypanosoma brucei	protein kinase, putative	0.0173	1	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0018	0.0701	0.0343
Onchocerca volvulus		0.0015	0.0496	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0017	0.0629	0.0268
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0018	0.0701	0.0343
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0066	0.3574	0.3326
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0018	0.0701	0.0343
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0173	1	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0017	0.0629	0.0268
Loa Loa (eye worm)	AUR protein kinase	0.0066	0.3574	0.3326
Entamoeba histolytica	BAR/SH3 domain containing protein	0.0013	0.0371	0.1038
Entamoeba histolytica	hypothetical protein	0.0013	0.0371	0.1038
Leishmania major	protein kinase, putative	0.0066	0.3574	0.3326
Schistosoma mansoni	tyrosine kinase	0.0018	0.0701	0.0343
Entamoeba histolytica	hypothetical protein, conserved	0.0013	0.0371	0.1038
Schistosoma mansoni	nck2/grb4	0.0017	0.0629	0.0268
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0173	1	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0017	0.0629	0.0268
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0018	0.0701	0.0343
Trypanosoma brucei	aurora B kinase	0.0066	0.3574	0.3326
Trichomonas vaginalis	CMGC family protein kinase	0.0173	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0018	0.0701	0.0343
Entamoeba histolytica	hypothetical protein	0.0013	0.0371	0.1038
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0066	0.3574	0.5
Brugia malayi	Variant SH3 domain containing protein	0.0017	0.0629	0.0268
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0173	1	1
Echinococcus granulosus	NCK adaptor protein	0.0017	0.0629	0.0268
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0066	0.3574	1
Entamoeba histolytica	hypothetical protein	0.0013	0.0371	0.1038
Schistosoma mansoni	adapter molecule crk	0.0017	0.0629	0.0268
Echinococcus granulosus	c src tyrosine kinase	0.0018	0.0701	0.0343
Entamoeba histolytica	hypothetical protein	0.0013	0.0371	0.1038
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0018	0.0701	0.0343
Echinococcus granulosus	growth factor receptor bound protein 2	0.0017	0.0629	0.0268
Echinococcus granulosus	mitogen activated protein kinase 3	0.0173	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.3574	0.3326
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0018	0.0701	0.0343
Echinococcus multilocularis	aurora kinase A	0.0066	0.3574	0.3326
Brugia malayi	Tyrosine-protein kinase abl-1	0.0018	0.0701	0.0343
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.3574	0.3326
Brugia malayi	serine/threonine kinase 12	0.0066	0.3574	0.3326
Brugia malayi	Sex muscle abnormal protein 5	0.0017	0.0629	0.0268
Entamoeba histolytica	protein kinase, putative	0.0013	0.0371	0.1038
Schistosoma mansoni	serine/threonine protein kinase	0.0014	0.0443	0.0075
Brugia malayi	Variant SH3 domain containing protein	0.0017	0.0629	0.0268
Schistosoma mansoni	growth factor receptor-bound protein	0.0017	0.0629	0.0268
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0066	0.3574	1
Brugia malayi	serine/threonine protein kinase 6	0.0066	0.3574	0.3326
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0018	0.0701	0.0343
Trichomonas vaginalis	CMGC family protein kinase	0.0173	1	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0173	1	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0173	1	1
Entamoeba histolytica	protein kinase, putative	0.0066	0.3574	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0018	0.0701	0.0343
Loa Loa (eye worm)	AUR protein kinase	0.0066	0.3574	0.3326
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0173	1	1
Entamoeba histolytica	hypothetical protein	0.0013	0.0371	0.1038
Entamoeba histolytica	protein kinase domain containing protein	0.0066	0.3574	1
Schistosoma mansoni	tyrosine kinase	0.0018	0.0701	0.0343
Entamoeba histolytica	hypothetical protein	0.0013	0.0371	0.1038
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0018	0.0701	0.0343
Echinococcus granulosus	aurora kinase A	0.0066	0.3574	0.3326
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0173	1	1
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0066	0.3574	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
AbsAC40 (functional)	> 15 uM	PubChem BioAssay. HTS for the detection of C. neoformans cell lysis via adenylate kinase (AK) release Measured in Microorganism System Using Plate Reader - 2162-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	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: CHEMBL2356447

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 1753891