TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 288.368 | Formula: C14H16N4OS
H donors: 2 H acceptors: 2 LogP: 2.56 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: S=C(Nc1c(C)cccc1C)NC(=O)c1cnn(c1)C
InChi: 1S/C14H16N4OS/c1-9-5-4-6-10(2)12(9)16-14(20)17-13(19)11-7-15-18(3)8-11/h4-8H,1-3H3,(H2,16,17,19,20)
InChiKey: QSSXJJZEBCXAPY-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
Echinococcus multilocularis	expressed protein	0.004	0.0012	0.0012
Onchocerca volvulus		0.0123	0.0554	0.0433
Schistosoma mansoni	transcription factor LCR-F1	0.0163	0.0811	0.0811
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0123	0.0554	0.112
Echinococcus multilocularis	tar DNA binding protein	0.0433	0.2557	0.2557
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0538	0.2104
Schistosoma mansoni	apoferritin-2	0.004	0.0012	0.0012
Schistosoma mansoni	hypothetical protein	0.0056	0.0118	0.0118
Schistosoma mansoni	hypothetical protein	0.0267	0.1485	0.1485
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0123	0.0554	0.0554
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0123	0.0554	0.112
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0056	0.0118	0.0118
Loa Loa (eye worm)	transcription factor SMAD2	0.0284	0.1591	0.622
Schistosoma mansoni	tar DNA-binding protein	0.0433	0.2557	0.2557
Onchocerca volvulus		0.0123	0.0554	0.0433
Trichomonas vaginalis	esterase, putative	0.0123	0.0554	1
Schistosoma mansoni	ferritin	0.004	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0554	0.2166
Mycobacterium tuberculosis	Probable hydrolase	0.0123	0.0554	0.112
Schistosoma mansoni	ferritin	0.004	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0118	0.0463
Mycobacterium tuberculosis	Probable lipase LipD	0.0123	0.0554	0.112
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.004	0.0012	0.5
Onchocerca volvulus		0.0123	0.0554	0.0433
Brugia malayi	hypothetical protein	0.0163	0.0811	0.317
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0554	0.2166
Toxoplasma gondii	ABC1 family protein	0.0123	0.0554	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0056	0.0118	0.0463
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0177	0.0899	0.3518
Schistosoma mansoni	tar DNA-binding protein	0.0433	0.2557	0.2557
Mycobacterium tuberculosis	Probable lipase LipE	0.0123	0.0554	0.112
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0554	0.2166
Brugia malayi	hypothetical protein	0.0339	0.1948	0.7619
Brugia malayi	RNA binding protein	0.0433	0.2557	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0123	0.0554	0.2166
Brugia malayi	beta-lactamase family protein	0.0123	0.0554	0.2166
Schistosoma mansoni	tar DNA-binding protein	0.0433	0.2557	0.2557
Mycobacterium leprae	conserved hypothetical protein	0.0123	0.0554	1
Entamoeba histolytica	hypothetical protein	0.0163	0.0811	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0123	0.0554	0.0554
Treponema pallidum	bacterioferrin (TpF1)	0.004	0.0012	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0123	0.0554	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0177	0.0899	0.3518
Schistosoma mansoni	ferritin	0.004	0.0012	0.0012
Mycobacterium leprae	Probable lipase LipE	0.0123	0.0554	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0284	0.1591	0.622
Echinococcus multilocularis	GPCR, family 2	0.0056	0.0118	0.0118
Entamoeba histolytica	hypothetical protein	0.0163	0.0811	0.5
Schistosoma mansoni	hypothetical protein	0.0163	0.0811	0.0811
Brugia malayi	Latrophilin receptor protein 2	0.0056	0.0118	0.0463
Brugia malayi	beta-lactamase family protein	0.0123	0.0554	0.2166
Echinococcus granulosus	ferritin	0.004	0.0012	0.0012
Brugia malayi	TAR-binding protein	0.0433	0.2557	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0123	0.0554	0.2166
Trichomonas vaginalis	D-aminoacylase, putative	0.0123	0.0554	1
Loa Loa (eye worm)	beta-lactamase	0.0123	0.0554	0.2166
Mycobacterium ulcerans	beta-lactamase	0.0123	0.0554	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0433	0.2557	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0123	0.0554	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0123	0.0554	0.0554
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0123	0.0554	0.112
Trichomonas vaginalis	D-aminoacylase, putative	0.0123	0.0554	1
Onchocerca volvulus		0.0339	0.1948	1
Schistosoma mansoni	hypothetical protein	0.0056	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0339	0.1948	0.7619
Mycobacterium ulcerans	lipase LipD	0.0123	0.0554	1
Mycobacterium tuberculosis	Conserved protein	0.0123	0.0554	0.112
Mycobacterium ulcerans	esterase/lipase LipP	0.0123	0.0554	1
Brugia malayi	beta-lactamase	0.0123	0.0554	0.2166
Schistosoma mansoni	hypothetical protein	0.0056	0.0118	0.0118
Loa Loa (eye worm)	TAR-binding protein	0.0433	0.2557	1
Mycobacterium tuberculosis	Conserved protein	0.0123	0.0554	0.112
Schistosoma mansoni	tar DNA-binding protein	0.0433	0.2557	0.2557
Schistosoma mansoni	apoferritin-2	0.004	0.0012	0.0012
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0163	0.0811	0.0811
Brugia malayi	MH2 domain containing protein	0.0284	0.1591	0.622
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0899	0.3518
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0177	0.0899	0.3518
Mycobacterium ulcerans	hypothetical protein	0.0123	0.0554	1
Schistosoma mansoni	ferritin	0.004	0.0012	0.0012
Leishmania major	hypothetical protein, conserved	0.0123	0.0554	0.5
Echinococcus multilocularis	tumor protein p63	0.0776	0.4771	0.4771
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0267	0.1485	0.1485
Brugia malayi	latrophilin 2 splice variant baaae	0.0121	0.0538	0.2104
Echinococcus granulosus	GPCR family 2	0.0056	0.0118	0.0118
Trichomonas vaginalis	D-aminoacylase, putative	0.0123	0.0554	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0289	0.1624	0.1624
Entamoeba histolytica	hypothetical protein	0.0163	0.0811	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0123	0.0554	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0433	0.2557	1
Mycobacterium tuberculosis	Conserved protein	0.0123	0.0554	0.112
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0267	0.1485	0.1485
Schistosoma mansoni	hypothetical protein	0.0056	0.0118	0.0118
Schistosoma mansoni	thyroid hormone receptor	0.0289	0.1624	0.1624
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0056	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0554	0.2166
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0056	0.0118	0.0118
Echinococcus multilocularis	ferritin	0.004	0.0012	0.0012
Loa Loa (eye worm)	RNA binding protein	0.0433	0.2557	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0056	0.0118	0.0118
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0788	0.4849	1
Schistosoma mansoni	cellular tumor antigen P53	0.0114	0.0491	0.0491
Echinococcus granulosus	expressed protein	0.004	0.0012	0.0012
Trypanosoma brucei	hypothetical protein, conserved	0.0123	0.0554	0.5
Echinococcus granulosus	tumor protein p63	0.0776	0.4771	0.4771
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0554	0.2166
Echinococcus granulosus	tar DNA binding protein	0.0433	0.2557	0.2557
Schistosoma mansoni	tar DNA-binding protein	0.0433	0.2557	0.2557
Schistosoma mansoni	hypothetical protein	0.0121	0.0538	0.0538
Trypanosoma cruzi	hypothetical protein, conserved	0.0123	0.0554	0.5
Trichomonas vaginalis	ferritin, putative	0.004	0.0012	0.0224
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0163	0.0811	0.0811
Trichomonas vaginalis	penicillin-binding protein, putative	0.0123	0.0554	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0123	0.0554	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0123	0.0554	0.0554
Schistosoma mansoni	ferritin light chain	0.004	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0554	0.2166
Schistosoma mansoni	ferritin light chain	0.004	0.0012	0.0012
Entamoeba histolytica	hypothetical protein	0.0163	0.0811	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0123	0.0554	0.112
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0491	0.1919
Schistosoma mansoni	thyroid hormone receptor	0.0289	0.1624	0.1624
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0056	0.0118	0.0463

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 40.5 %	Anticancer activity against human MOLT4 cells assessed as cell growth inhibition at 10'-5 M after 48 hrs by sulforhodamine B assay relative to control	ChEMBL.	20728965

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: CHEMBL1812784

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1080021