TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.443 | Formula: C18H21N3O2S
H donors: 0 H acceptors: 2 LogP: 1.33 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc2c(c1)COC2)N1CCCN(CC1)Cc1ncsc1
InChi: 1S/C18H21N3O2S/c22-18(14-2-3-15-10-23-11-16(15)8-14)21-5-1-4-20(6-7-21)9-17-12-24-13-19-17/h2-3,8,12-13H,1,4-7,9-11H2
InChiKey: PATYVVQSJNVNPV-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
Brugia malayi	biotin--acetyl-CoA-carboxylase ligase family protein	0.0079	0.1458	0.1398
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0106	0.2084	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.026	0.0192
Schistosoma mansoni	hypothetical protein	0.0171	0.3596	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1288	0.1228
Echinococcus multilocularis	Protein lozenge	0.0056	0.0929	0.244
Schistosoma mansoni	biotin-protein ligase	0.0072	0.1288	0.3457
Chlamydia trachomatis	biotin synthetase	0.0079	0.1458	1
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0106	0.2084	1
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.026	0.0192
Schistosoma mansoni	lamin	0.0027	0.026	0.0542
Wolbachia endosymbiont of Brugia malayi	biotin-(acetyl-CoA carboxylase) ligase	0.0079	0.1458	0.6892
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0056	0.0918	0.1035
Entamoeba histolytica	hypothetical protein	0.0036	0.0471	0.2895
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.026	0.0192
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.005	0.0795	0.0896
Entamoeba histolytica	hypothetical protein	0.0036	0.0471	0.2895
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.01	0.1938	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0471	0.2895
Echinococcus granulosus	geminin	0.0171	0.3596	1
Mycobacterium ulcerans	pantoate--beta-alanine ligase	0.0399	0.8866	1
Leishmania major	biotin/lipoate protein ligase-like protein	0.0079	0.1458	0.6892
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.01	0.1938	1
Echinococcus multilocularis	musashi	0.0027	0.026	0.0542
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0044	0.0649	0.0584
Trypanosoma cruzi	Biotin--acetyl-CoA-carboxylase ligase, putative	0.0079	0.1458	0.6892
Loa Loa (eye worm)	biotin protein ligase 1	0.0079	0.1458	0.1398
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0069	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779
Echinococcus multilocularis	biotin protein ligase	0.0079	0.1458	0.3937
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0106	0.2084	0.2291
Echinococcus granulosus	intermediate filament protein	0.0027	0.026	0.0542
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0471	0.114
Loa Loa (eye worm)	hypothetical protein	0.0448	1	1
Loa Loa (eye worm)	GMP reductase	0.0044	0.0649	0.0584
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0106	0.2084	0.5712
Loa Loa (eye worm)	hypothetical protein	0.0027	0.026	0.0192
Leishmania major	guanosine monophosphate reductase	0.0106	0.2084	1
Entamoeba histolytica	biotin--acetyl-CoA-carboxylase ligase, putative	0.0079	0.1458	1
Echinococcus granulosus	lamin	0.0027	0.026	0.0542
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0069	0.0078
Entamoeba histolytica	hypothetical protein	0.0036	0.0471	0.2895
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0106	0.2084	0.235
Echinococcus granulosus	lamin dm0	0.0027	0.026	0.0542
Schistosoma mansoni	lamin	0.0027	0.026	0.0542
Plasmodium vivax	biotin--[acetyl-CoA-carboxylase] synthetase, putative	0.0079	0.1458	0.743
Echinococcus granulosus	N terminal of biotin protein ligase	0.0072	0.1288	0.3457
Brugia malayi	intermediate filament protein	0.0027	0.026	0.0192
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0106	0.2084	0.2029
Brugia malayi	GMP reductase	0.0044	0.0649	0.0584
Echinococcus multilocularis	lamin	0.0027	0.026	0.0542
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0106	0.2084	0.2029
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0106	0.2084	0.235
Echinococcus multilocularis	geminin	0.0171	0.3596	1
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0106	0.2084	1
Echinococcus multilocularis	lamin dm0	0.0027	0.026	0.0542
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.005	0.0795	0.0825
Mycobacterium leprae	Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.0399	0.8866	1
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779
Trypanosoma cruzi	GMP reductase	0.0106	0.2084	1
Trypanosoma brucei	GMP reductase	0.0106	0.2084	1
Echinococcus multilocularis	biotin protein ligase	0.0079	0.1458	0.3937
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1288	0.1228
Mycobacterium tuberculosis	Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.0399	0.8866	1
Brugia malayi	hypothetical protein	0.0036	0.0471	0.0405
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0471	0.114
Plasmodium falciparum	biotin--acetyl-CoA-carboxylase, putative	0.0079	0.1458	0.743
Loa Loa (eye worm)	runx1	0.0056	0.0929	0.0867
Toxoplasma gondii	IMP dehydrogenas	0.0106	0.2084	0.2291
Loa Loa (eye worm)	hypothetical protein	0.0448	1	1
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0106	0.2084	0.5712
Mycobacterium ulcerans	bifunctional protein BirA	0.0161	0.3363	0.3744
Giardia lamblia	Hypothetical protein	0.0079	0.1458	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0069	0.5
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0106	0.2084	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0471	0.114
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0056	0.0918	0.1035
Schistosoma mansoni	hypothetical protein	0.0052	0.0839	0.2185
Schistosoma mansoni	hypothetical protein	0.0171	0.3596	1
Onchocerca volvulus		0.0448	1	1
Echinococcus granulosus	5'partial\|biotin protein ligase	0.0072	0.1288	0.3457
Schistosoma mansoni	intermediate filament proteins	0.0027	0.026	0.0542
Schistosoma mansoni	lozenge	0.0056	0.0929	0.244
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0248	0.0181
Mycobacterium leprae	POSSIBLE BIFUNCTIONAL PROTEIN BirA: BIOTIN OPERON REPRESSOR + BIOTIN--[ACETYL-COA-CARBOXYLASE] SYNTHETASE (BIOTIN--PROTEIN LIGAS	0.0072	0.1288	0.1453
Trypanosoma brucei	Biotin--acetyl-CoA-carboxylase ligase, putative	0.0079	0.1458	0.6892
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779
Trypanosoma cruzi	GMP reductase	0.0106	0.2084	1
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0106	0.2084	1
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0044	0.0649	0.0584
Schistosoma mansoni	biotin-protein ligase	0.0079	0.1458	0.3937
Toxoplasma gondii	pantoate-beta-alanine ligase	0.0399	0.8866	1
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0106	0.2084	0.5712
Treponema pallidum	biotin--acetyl-CoA-carboxylase ligase	0.0169	0.3532	1
Plasmodium falciparum	biotin protein ligase, putative	0.0079	0.1458	0.743
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.01	0.1938	0.2125
Trypanosoma cruzi	Biotin--acetyl-CoA-carboxylase ligase, putative	0.0079	0.1458	0.6892
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0106	0.2084	1
Onchocerca volvulus	Putative GMP reductase	0.0044	0.0649	0.0399
Echinococcus multilocularis	N terminal of biotin protein ligase	0.0072	0.1288	0.3457
Schistosoma mansoni	hypothetical protein	0.0036	0.0471	0.114
Mycobacterium tuberculosis	Possible bifunctional protein BirA: biotin operon repressor + biotin--[acetyl-CoA-carboxylase] synthetase (biotin--protein ligas	0.0072	0.1288	0.1453
Entamoeba histolytica	hypothetical protein, conserved	0.0072	0.1288	0.8779

Activities

No activities found for this compound.

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: CHEMBL3492893

Bibliographic References

No literature references available for this target.

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Detailed information for compound 2069660