TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 309.386 | Formula: C17H15N3OS
H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1csc(n1)c1cccnc1)Nc1c(C)cccc1C
InChi: 1S/C17H15N3OS/c1-11-5-3-6-12(2)15(11)20-16(21)14-10-22-17(19-14)13-7-4-8-18-9-13/h3-10H,1-2H3,(H,20,21)
InChiKey: AHCBQWDBMHGSRK-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	interleukin-1 receptor-associated kinase 4	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
Echinococcus granulosus	muscleblind protein	0.0153	0.9012	0.9012
Echinococcus multilocularis	peptidase Clp (S14 family)	0.011	0.6155	0.6155
Loa Loa (eye worm)	phosphatidylinositol 3	0.0019	0.007	0.007
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.2813	0.2813
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0168	1	1
Brugia malayi	Peptidase family M48 containing protein	0.007	0.3461	0.3414
Brugia malayi	PHD-finger family protein	0.0026	0.0535	0.0468
Trichomonas vaginalis	Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase	0.007	0.3461	1
Brugia malayi	Muscleblind-like protein	0.0153	0.9012	0.9005
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.011	0.6155	0.7544
Echinococcus granulosus	lysine specific demethylase 5A	0.0062	0.2974	0.2974
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.2813	0.3825
Leishmania major	CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48	0.007	0.3461	0.4727
Trypanosoma brucei	metallo- peptidase, Clan M- Family M48	0.007	0.3461	1
Schistosoma mansoni	bromodomain containing protein	0.0065	0.3148	0.3148
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0025	0.053	0.0463
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0168	1	1
Toxoplasma gondii	hypothetical protein	0.0058	0.2684	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1613	0.1613
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0126	0.7242	0.7242
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0022	0.0293	0.0658
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0244	0.0244
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1743	0.1743
Schistosoma mansoni	zinc finger protein	0.002	0.0172	0.0172
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0126	0.7242	0.7242
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0374	0.0374
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0126	0.7242	0.6163
Toxoplasma gondii	FATC domain-containing protein	0.0025	0.053	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0153	0.9012	0.9012
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0019	0.007	0.007
Trypanosoma cruzi	CAAX prenyl protease 1, putative	0.007	0.3461	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0114	0.6441	0.6441
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0025	0.053	0.1357
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.053	0.1357
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0293	0.0293
Echinococcus granulosus	zinc finger protein	0.002	0.0172	0.0172
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0126	0.7242	1
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0018	0.0037	0.0037
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0019	0.007	0.007
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0025	0.053	0.1357
Loa Loa (eye worm)	hypothetical protein	0.0168	1	1
Schistosoma mansoni	jumonji domain containing protein	0.006	0.2844	0.2844
Echinococcus multilocularis	zinc finger protein	0.002	0.0172	0.0172
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0168	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0062	0.2974	0.2974
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0019	0.007	0.007
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.2905	0.2905
Schistosoma mansoni	hypothetical protein	0.0021	0.0244	0.0244
Echinococcus granulosus	peptidase Clp S14 family	0.011	0.6155	0.6155
Echinococcus multilocularis	muscleblind protein	0.0153	0.9012	0.9012
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0025	0.053	0.053
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0042	0.0042
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0019	0.0073	0.0003
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0168	1	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0126	0.7242	0.6163
Toxoplasma gondii	CAAX metallo endopeptidase	0.007	0.3461	0.3414
Echinococcus multilocularis	caax prenyl protease 1	0.007	0.3461	0.3461
Brugia malayi	Bromodomain containing protein	0.0077	0.3947	0.3904
Schistosoma mansoni	farnesylated-protein converting enzyme 1 (M48 family)	0.007	0.3461	0.3461
Loa Loa (eye worm)	phosphatidylinositol 3	0.0019	0.007	0.007
Echinococcus multilocularis	lysine specific demethylase 5A	0.006	0.2844	0.2844
Loa Loa (eye worm)	peptidase family M48 containing protein	0.007	0.3461	0.3461
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.1286	0.1286
Echinococcus granulosus	caax prenyl protease 1	0.007	0.3461	0.3461
Echinococcus multilocularis	muscleblind protein 1	0.0153	0.9012	0.9012
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.011	0.6155	0.7544
Echinococcus multilocularis	serine protein kinase ATM	0.0025	0.053	0.053
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0062	0.2974	0.2974
Schistosoma mansoni	peptidase Clp (S14 family)	0.0168	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0019	0.007	0.007
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0126	0.7242	0.7242
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0168	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1452	0.1452
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0366	0.0871
Echinococcus granulosus	serine protein kinase ATM	0.0025	0.053	0.053
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0168	1	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0168	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0062	0.2974	0.2974
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.011	0.6155	0.4744
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0168	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.3655	0.3655
Giardia lamblia	GTOR	0.0019	0.007	0.5
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0019	0.0073	0.0007
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.2813	0.2813
Loa Loa (eye worm)	hypothetical protein	0.0153	0.9012	0.9012
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0126	0.7242	1
Brugia malayi	jmjC domain containing protein	0.006	0.2844	0.2794
Brugia malayi	Bromodomain containing protein	0.0039	0.1447	0.1386
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.1286	0.1286
Entamoeba histolytica	CAAX prenyl protease, putative	0.007	0.3461	1
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.2813	0.2763
Trichomonas vaginalis	Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase	0.007	0.3461	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0168	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.006	0.2844	0.2844
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.006	0.2844	0.2844
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0374	0.0374
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0374	0.0374
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.2905	0.2905
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0168	1	1
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0126	0.7242	0.7223
Entamoeba histolytica	hypothetical protein	0.0025	0.053	0.1357
Brugia malayi	jmjC domain containing protein	0.0062	0.2974	0.2925
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0019	0.007	0.007
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0168	1	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.2813	0.2813
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0168	1	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0019	0.007	0.007
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.2813	0.2813
Trypanosoma cruzi	metallo- peptidase, Clan M- Family M48	0.007	0.3461	1
Trichomonas vaginalis	conserved hypothetical protein	0.0023	0.0366	0.0871
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0018	0.0037	0.0037
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0168	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	0	Metabolic stability in human liver microsomes at 0.5 uM	ChEMBL.	18474425
IC50 (binding)	> 10 uM	Inhibition of IRAK4 (unknown origin)	ChEMBL.	18474425
IC50 (binding)	> 10 uM	Inhibition of IRAK4 (unknown origin)	ChEMBL.	18474425

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: CHEMBL254545

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 510253