TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.639 | Formula: C29H29N5S
H donors: 0 H acceptors: 2 LogP: 6.7 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCc1nc2c(c3n1nc(c3)c1ccccc1)c(nn(c2=S)Cc1ccccc1)C1CCCCC1
InChi: 1S/C29H29N5S/c1-2-25-30-28-26(24-18-23(31-34(24)25)21-14-8-4-9-15-21)27(22-16-10-5-11-17-22)32-33(29(28)35)19-20-12-6-3-7-13-20/h3-4,6-9,12-15,18,22H,2,5,10-11,16-17,19H2,1H3
InChiKey: XOMONOXIHQHMDN-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
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0655	0.0028
Echinococcus granulosus	protein kinase c iota type	0.003	0.0655	0.0655
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.3803	0.3803
Loa Loa (eye worm)	hypothetical protein	0.003	0.0628	0.0844
Brugia malayi	Protein kinase domain containing protein	0.0089	0.5968	0.755
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.5968	1
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0655	0.0028
Echinococcus granulosus	serine threonine protein kinase nrc	0.0059	0.3258	0.3258
Echinococcus granulosus	glutathione S transferase	0.003	0.0628	0.0628
Trichomonas vaginalis	AGC family protein kinase	0.003	0.0655	0.1097
Echinococcus granulosus	Protein kinase C brain isozyme	0.003	0.0655	0.0655
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.003	0.0655	0.0655
Trichomonas vaginalis	AGC family protein kinase	0.003	0.0655	0.1097
Schistosoma mansoni	Glutathione S-transferase 28 kDa (GST 28) (GST class-mu)	0.0133	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.5968	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.442	0.5591
Brugia malayi	glutathione transferase	0.003	0.0628	0.0795
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0909	0.0909
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.003	0.0655	0.0655
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0089	0.5968	0.5
Echinococcus multilocularis	glutathione S transferase	0.003	0.0628	0.0628
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0089	0.5968	0.8017
Echinococcus granulosus	protein kinase c epsilon type	0.003	0.0655	0.0655
Echinococcus granulosus	NDR protein kinase	0.003	0.0655	0.0655
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0655	0.0028
Trichomonas vaginalis	AGC family protein kinase	0.003	0.0655	0.1097
Schistosoma mansoni	atypical protein kinase C	0.003	0.0655	0.0028
Echinococcus multilocularis	nervana 2	0.0058	0.3198	0.3198
Schistosoma mansoni	hypothetical protein	0.0033	0.0909	0.03
Trypanosoma cruzi	Protein kinase B	0.0059	0.3258	0.5
Entamoeba histolytica	hypothetical protein	0.011	0.7905	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0089	0.5968	0.8017
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0655	0.0028
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.3803	0.5
Schistosoma mansoni	hypothetical protein	0.011	0.7905	0.7764
Echinococcus multilocularis	glutathione S transferase	0.0103	0.7256	0.7256
Loa Loa (eye worm)	hypothetical protein	0.0072	0.442	0.5937
Echinococcus granulosus	glutathione s transferase mu	0.003	0.0628	0.0628
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0909	0.0909
Loa Loa (eye worm)	AGC/NDR protein kinase	0.003	0.0655	0.0879
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0059	0.3258	0.3258
Echinococcus granulosus	GPCR family 2	0.0033	0.0909	0.0909
Echinococcus granulosus	Glutaredoxin protein 5	0.0058	0.3198	0.3198
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0909	0.115
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.5968	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.003	0.0655	0.0879
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0655	0.0028
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.003	0.0655	0.0879
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.3803	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.7445	0.9418
Schistosoma mansoni	serine/threonine-protein kinase	0.0059	0.3258	0.2806
Echinococcus multilocularis	glutathione S transferase	0.003	0.0628	0.0628
Echinococcus multilocularis	glutathione S transferase	0.003	0.0628	0.0628
Echinococcus multilocularis	Glutaredoxin protein 5	0.0058	0.3198	0.3198
Echinococcus multilocularis	prostaglandin H2 D isomerase	0.0133	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0655	0.0028
Echinococcus granulosus	nervana 2	0.0058	0.3198	0.3198
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.5968	1
Entamoeba histolytica	protein kinase, putative	0.0089	0.5968	0.7329
Schistosoma mansoni	hypothetical protein	0.0033	0.0909	0.03
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.003	0.0655	0.0879
Entamoeba histolytica	hypothetical protein	0.011	0.7905	1
Entamoeba histolytica	protein kinase, putative	0.0089	0.5968	0.7329
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.7445	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0909	0.03
Brugia malayi	hypothetical protein	0.011	0.7905	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.003	0.0655	0.0655
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0059	0.3258	0.359
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0059	0.3258	0.3258
Echinococcus granulosus	glutathione S transferase Mu 1	0.003	0.0628	0.0628
Echinococcus multilocularis	serine:threonine protein kinase N2	0.003	0.0655	0.0655
Echinococcus multilocularis	serine:threonine protein kinase 38	0.003	0.0655	0.0655
Brugia malayi	p70 ribosomal S6 kinase beta	0.0089	0.5968	0.755
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.003	0.0595	0.0997
Brugia malayi	Protein kinase domain containing protein	0.003	0.0655	0.0828
Onchocerca volvulus		0.0023	0	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.003	0.0655	0.0655
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0909	0.0909
Echinococcus granulosus	protein kinase C gamma type	0.003	0.0655	0.0655
Echinococcus multilocularis	nervana 2	0.0058	0.3198	0.3198
Brugia malayi	Hr1 repeat family protein	0.003	0.0655	0.0828
Schistosoma mansoni	serine/threonine kinase	0.003	0.0655	0.0028
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.3803	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0909	0.0909
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.003	0.0655	0.0655
Schistosoma mansoni	hypothetical protein	0.0072	0.442	0.4045
Echinococcus multilocularis	serine:threonine protein kinase N2	0.003	0.0655	0.0655
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.003	0.0655	0.0879
Echinococcus multilocularis	rac serine:threonine kinase	0.0059	0.3258	0.3258
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0059	0.3258	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.003	0.0655	0.0655
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0909	0.1221
Echinococcus multilocularis	glutathione s transferase mu	0.003	0.0628	0.0628
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.3803	0.5
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0058	0.3198	0.3198
Brugia malayi	Protein kinase domain containing protein	0.003	0.0655	0.0828
Echinococcus granulosus	nervana 2	0.0058	0.3198	0.3198
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.3803	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.3803	0.3387
Entamoeba histolytica	hypothetical protein	0.011	0.7905	1
Entamoeba histolytica	hypothetical protein	0.011	0.7905	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.003	0.0655	0.0655
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.011	0.7905	0.7905
Echinococcus multilocularis	protein kinase c iota type	0.003	0.0655	0.0655
Toxoplasma gondii	AGC kinase	0.0089	0.5968	1
Brugia malayi	protein kinase C II.	0.003	0.0655	0.0828
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0059	0.3258	0.359
Entamoeba histolytica	protein kinase, putative	0.0089	0.5968	0.7329
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.5968	1
Giardia lamblia	Kinase, AGC PKA	0.0059	0.3258	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.3803	0.3387
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.003	0.0655	0.0655
Echinococcus granulosus	serine:threonine protein kinase N2	0.003	0.0655	0.0655
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0909	0.115
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.5968	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.003	0.0655	0.0879
Trichomonas vaginalis	AGC family protein kinase	0.003	0.0655	0.1097
Loa Loa (eye worm)	hypothetical protein	0.0105	0.7445	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0059	0.3258	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.3803	0.3803
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0909	0.0909
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.011	0.7905	0.7905
Schistosoma mansoni	hypothetical protein	0.0033	0.0909	0.03
Echinococcus granulosus	serine/threonine protein kinase	0.0059	0.3258	0.3258
Schistosoma mansoni	transcription factor LCR-F1	0.011	0.7905	0.7764
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.5968	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0059	0.3258	0.2806
Plasmodium vivax	glutathione S-transferase, putative	0.0133	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0655	0.0879
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0059	0.3258	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0058	0.3198	0.3198
Entamoeba histolytica	protein kinase 2, putative	0.0059	0.3258	0.359
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.7445	0.9418
Echinococcus multilocularis	glutathione S-transferase	0.003	0.0628	0.0628
Schistosoma mansoni	serine/threonine protein kinase	0.003	0.0655	0.0028
Echinococcus granulosus	glutathione S transferase	0.0103	0.7256	0.7256
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.003	0.0655	0.0655
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0909	0.1221

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)		Toxicity in Swiss albino mouse assessed as change in motor coordination by measuring number of falls from the rotating rod by rotarod test relative to control	ChEMBL.	25462223
Activity (ADMET)		Toxicity in Swiss albino mouse assessed as change in gross behavior by rotarod test relative to control	ChEMBL.	25462223
Inhibition (binding)	= 0 %	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells at 10 uM after 120 mins	ChEMBL.	25462223
Inhibition (binding)	= 42 %	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM after 120 mins	ChEMBL.	25462223

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: CHEMBL3359417

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 955936