TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.44 | Formula: C18H18N6OS
H donors: 2 H acceptors: 4 LogP: 2.78 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)c1ccc(cc1)c1sc2c(n1)c1n(C)cnc1c(n2)NC
InChi: 1S/C18H18N6OS/c1-4-20-16(25)10-5-7-11(8-6-10)17-22-13-14-12(21-9-24(14)3)15(19-2)23-18(13)26-17/h5-9H,4H2,1-3H3,(H,19,23)(H,20,25)
InChiKey: OIZIXVVNGKZDCY-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta	Starlite/ChEMBL	References

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	conserved hypothetical protein	0.0008	0.0113	0.0113
Echinococcus granulosus	twitchin	0.0018	0.0408	0.0278
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0113	0.0113
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0113	0.0113
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.1873	0.1863
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0113	0.0113
Echinococcus granulosus	protein will die slowly	0.0364	1	1
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0831	0.0657
Echinococcus granulosus	neuroglian	0.0018	0.0397	0.0268
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0019	0.0442	0.0261
Echinococcus multilocularis	roundabout 2	0.0018	0.0397	0.0268
Trichomonas vaginalis	hypothetical protein	0.0004	0.0015	0.0015
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0018	0.0397	0.0215
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0113	0.0113
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.019	0.0057
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0018	0.0397	0.0386
Echinococcus multilocularis	protein will die slowly	0.0364	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0113	0.0113
Schistosoma mansoni	cell adhesion molecule	0.0018	0.0397	0.0386
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0831	0.0654
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0113	0.0113
Brugia malayi	Fibronectin type III domain containing protein	0.0018	0.0397	0.0215
Echinococcus multilocularis	muscleblind protein 1	0.0174	0.4734	0.4663
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0019	0.0442	0.0257
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0113	0.0113
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0113	0.0113
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0004	0.0015	0.0015
Echinococcus granulosus	roundabout 2	0.0018	0.0397	0.0268
Trypanosoma cruzi	ISWI complex protein	0.0004	0	0.5
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0018	0.0397	0.0268
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0113	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Echinococcus multilocularis	muscleblind protein	0.0174	0.4734	0.4663
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.1662	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0113	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Plasmodium falciparum	zinc finger protein, putative	0.0004	0.0012	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Schistosoma mansoni	cpg binding protein	0.0035	0.0884	0.0873
Echinococcus granulosus	Immunoglobulin	0.0018	0.0397	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0174	0.4734	0.4632
Echinococcus granulosus	cpg binding protein	0.0035	0.0884	0.0761
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0113	0.0113
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0113	0.0113
Trichomonas vaginalis	WD repeat domain, putative	0.0364	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0133	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0174	0.4734	0.4632
Loa Loa (eye worm)	WD40 repeat protein	0.0364	1	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0018	0.0397	0.0268
Entamoeba histolytica	hypothetical protein	0.0004	0.0012	0.5
Onchocerca volvulus		0.0364	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0113	0.0113
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0113	0.0113
Echinococcus multilocularis	Immunoglobulin	0.0018	0.0397	0.0268
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0113	0.0113
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0018	0.0397	0.0386
Echinococcus multilocularis	Immunoglobulin	0.0018	0.0397	0.0268
Schistosoma mansoni	hypothetical protein	0.0364	1	1
Trypanosoma brucei	ISWI complex protein	0.0004	0	0.5
Echinococcus multilocularis	cpg binding protein	0.0035	0.0884	0.0761
Echinococcus granulosus	muscleblind protein	0.0174	0.4734	0.4663
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Trichomonas vaginalis	conserved hypothetical protein	0.0004	0.0015	0.0015
Schistosoma mansoni	nephrin	0.0018	0.0397	0.0386
Echinococcus granulosus	defective proboscis extension response	0.0018	0.0397	0.0268
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0036	0.0024
Schistosoma mansoni	cpg binding protein	0.0033	0.0831	0.082
Trichomonas vaginalis	helicase, putative	0.0008	0.0113	0.0113
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0113	0.0113
Schistosoma mansoni	vesicular amine transporter	0.0018	0.0397	0.0386
Echinococcus multilocularis	neuroglian	0.0018	0.0397	0.0268
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.019	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0397	0.0212
Brugia malayi	Muscleblind-like protein	0.0174	0.4734	0.4634
Schistosoma mansoni	cpg binding protein	0.0035	0.0884	0.0873
Brugia malayi	hypothetical protein	0.0018	0.0397	0.0215

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.82	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	ChEMBL.	23501112

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: CHEMBL2375676

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 1760566