TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 632.756 | Formula: C23H40N10O7S2
H donors: 8 H acceptors: 7 LogP: -4.72 Rotable bonds: 9
Rule of 5 violations (Lipinski): 3
SMILES: CC(=O)N[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](N(C1=O)C)CCCN=C(N)N)CC(=O)N)C(=O)N
InChi: 1S/C23H40N10O7S2/c1-11(34)30-13-10-41-42-23(2,3)17(18(25)37)32-19(38)12(8-15(24)35)31-16(36)9-29-20(39)14(33(4)21(13)40)6-5-7-28-22(26)27/h12-14,17H,5-10H2,1-4H3,(H2,24,35)(H2,25,37)(H,29,39)(H,30,34)(H,31,36)(H,32,38)(H4,26,27,28)/t12-,13-,14-,17+/m1/s1
InChiKey: LGWDHXBRMDXVPI-WBOJAVRRSA-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0835	0.0804	0.0804
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0519	0.0199	0.0199
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0834	0.0802	0.0802
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1547	0.2167	0.2008
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1151	0.1408	0.1408
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1547	0.2167	0.2008
Echinococcus multilocularis	mitogen activated protein kinase 3	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1231	0.1561	0.1561
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1231	0.1561	0.1561
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0519	0.0199	0.0199
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0732	0.0606	0.0416
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1231	0.1561	0.1561
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1547	0.2167	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0834	0.0802	0.0802
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0924	0.0975	0.0975
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1321	0.1734	0.1734
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1038	0.1192	0.1192
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.5639	1	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1232	0.1563	0.1392
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1151	0.1408	0.1408
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1547	0.2167	0.2008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0835	0.0804	0.0804
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1547	0.2167	0.2008
Trypanosoma cruzi	target of rapamycin kinase 3	0.1232	0.1563	0.1392
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.5639	1	1
Echinococcus granulosus	mitogen activated protein kinase	0.5639	1	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1547	0.2167	0.2008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1151	0.1408	0.1408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0834	0.0802	0.0802
Trypanosoma brucei	protein kinase, putative	0.5639	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.5639	1	1
Echinococcus multilocularis	mitogen activated protein kinase	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0915	0.0957	0.0957
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1151	0.1408	0.1408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1004	0.1128	0.1128
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0519	0.0199	0.0199
Trichomonas vaginalis	CMGC family protein kinase	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1151	0.1408	0.1408
Loa Loa (eye worm)	phosphatidylinositol 3	0.1547	0.2167	0.2008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0924	0.0975	0.0975
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1547	0.2167	0.2008
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1547	0.2167	0.2008
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1547	0.2167	0.2167
Schistosoma mansoni	serine/threonine protein kinase	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0519	0.0199	0.0199
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0924	0.0975	0.0975
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1232	0.1563	0.1392
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0835	0.0804	0.0804
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0519	0.0199	0.0199
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.5639	1	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.5639	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0643	0.0435	0.0242
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1231	0.1561	0.1561
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1547	0.2167	0.2167
Giardia lamblia	Kinase, CMGC MAPK	0.5639	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0835	0.0804	0.0804
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1151	0.1408	0.1408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0915	0.0957	0.0957
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1547	0.2167	0.2008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1151	0.1408	0.1408
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1547	0.2167	0.2008
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.5639	1	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.5639	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1231	0.1561	0.1561
Trichomonas vaginalis	CMGC family protein kinase	0.5639	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1547	0.2167	0.2008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1547	0.2167	0.2167
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1547	0.2167	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 200 uM	Inhibition of canine platelet-rich plasma agregation induced by ADP	ChEMBL.	1920361

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: CHEMBL2370400

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 1742551