TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.445 | Formula: C20H15N7S
H donors: 1 H acceptors: 4 LogP: 3.19 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nc2ccccc2c(c1)n1nnc2c1ccc1c2sc(n1)C1=NCCN1
InChi: 1S/C20H15N7S/c1-11-10-16(12-4-2-3-5-13(12)23-11)27-15-7-6-14-18(17(15)25-26-27)28-20(24-14)19-21-8-9-22-19/h2-7,10H,8-9H2,1H3,(H,21,22)
InChiKey: LOXVYDAVEHXKOH-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

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
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0773	0.0773
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1961	0.1961
Trichomonas vaginalis	flap endonuclease-1, putative	0.0026	0.07	0.3464
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0161	0.0161
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.1037	0.2689
Loa Loa (eye worm)	hypothetical protein	0.001	0.0161	0.0161
Echinococcus multilocularis	flap endonuclease 1	0.0026	0.07	0.07
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0161	0.0161
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0161	0.0161
Schistosoma mansoni	importin beta-1	0.0028	0.0773	0.0773
Brugia malayi	beta-lactamase family protein	0.0036	0.1037	0.2689
Brugia malayi	Flap endonuclease-1	0.0026	0.07	0.1815
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0026	0.07	0.3464
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0161	0.0418
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0161	0.0161
Loa Loa (eye worm)	hypothetical protein	0.001	0.0161	0.0161
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.1037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1037	0.1037
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0094	0.0094
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0094	0.0094
Schistosoma mansoni	coup transcription factor	0.001	0.0161	0.0161
Trichomonas vaginalis	esterase, putative	0.0036	0.1037	1
Echinococcus granulosus	flap endonuclease 1	0.0026	0.07	0.07
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0161	0.0161
Brugia malayi	RNA, U transporter 1	0.008	0.2531	0.6565
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0161	0.0418
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0161	0.0161
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0161	0.0161
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1037	1
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0026	0.07	0.3464
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0521	0.0521
Loa Loa (eye worm)	beta-lactamase	0.0036	0.1037	0.1037
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0161	0.0161
Mycobacterium ulcerans	hypothetical protein	0.0036	0.1037	0.5
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0521	0.1352
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0094	0.0094
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0161	0.0418
Brugia malayi	beta-lactamase family protein	0.0036	0.1037	0.2689
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0161	0.0161
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.1037	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0161	0.0161
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0161	0.0418
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1961	0.1961
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0161	0.0418
Plasmodium falciparum	flap endonuclease 1	0.0026	0.07	0.7091
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0161	0.0161
Brugia malayi	nuclear hormone receptor	0.001	0.0161	0.0418
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0593	0.1386
Onchocerca volvulus		0.0036	0.1037	1
Echinococcus multilocularis	Smad4	0.0008	0.0094	0.0094
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0161	0.0161
Echinococcus granulosus	smad	0.0008	0.0094	0.0094
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0094	0.0094
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0094	0.0094
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0026	0.07	0.3464
Brugia malayi	MH2 domain containing protein	0.0119	0.3856	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1037	1
Schistosoma mansoni	ran	0.0021	0.0521	0.0521
Entamoeba histolytica	hypothetical protein	0.0023	0.0593	0.4
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0161	0.0161
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.1037	0.1037
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0521	0.0521
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0161	0.0161
Brugia malayi	ecdysteroid receptor	0.001	0.0161	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0161	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0161	0.0418
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0593	0.1386
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1961	0.1961
Echinococcus multilocularis	geminin	0.0168	0.5548	0.5548
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0026	0.07	0.3464
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.1037	0.1037
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1037	0.1037
Brugia malayi	nuclear receptor NHR-88	0.001	0.0161	0.0418
Brugia malayi	Smad1	0.0008	0.0094	0.0245
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0161	0.0418
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0161	0.0418
Onchocerca volvulus		0.0036	0.1037	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0161	0.0418
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.1037	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0161	0.0161
Echinococcus granulosus	Smad4	0.0008	0.0094	0.0094
Brugia malayi	MH2 domain containing protein	0.0008	0.0094	0.0245
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0773	0.0773
Entamoeba histolytica	Flap nuclease, putative	0.0026	0.07	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.3856	0.3856
Brugia malayi	beta-lactamase	0.0036	0.1037	0.2689
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0161	0.0161
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0161	0.0161
Echinococcus multilocularis	smad	0.0008	0.0094	0.0094
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0161	0.0161
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0228	0.7596	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0094	0.0245
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0161	0.0161
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1961	0.1961
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0161	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1037	0.1037
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1037	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0161	0.0161
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0161	0.0161
Plasmodium falciparum	importin beta, putative	0.0028	0.0773	1
Toxoplasma gondii	ABC1 family protein	0.0036	0.1037	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0094	0.0094
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0161	0.0161
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0094	0.0094
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1961	0.5086
Mycobacterium leprae	Probable lipase LipE	0.0036	0.1037	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1037	0.1037
Schistosoma mansoni	flap endonuclease-1	0.0023	0.0615	0.0615
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.1037	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1961	0.1961
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0161	0.0161
Brugia malayi	MH1 domain containing protein	0.0008	0.0094	0.0245
Loa Loa (eye worm)	hypothetical protein	0.001	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0161	0.0418
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1961	0.1961
Brugia malayi	RNA binding protein	0.0063	0.1961	0.5086
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0161	0.0161
Mycobacterium ulcerans	lipase LipD	0.0036	0.1037	0.5
Schistosoma mansoni	hypothetical protein	0.0168	0.5548	0.5548
Mycobacterium ulcerans	beta-lactamase	0.0036	0.1037	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0161	0.0161
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0161	0.0161
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.1037	0.1037
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0773	0.4886
Brugia malayi	steroid hormone receptor	0.001	0.0161	0.0418
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0773	0.4886
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0161	0.0418
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.3856	0.3856
Loa Loa (eye worm)	flap endonuclease-1	0.0026	0.07	0.07
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0161	0.0161
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1961	0.1961
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0161	0.0161
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0161	0.0161
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1961	0.1961
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0593	0.1386
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.1037	0.5
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0161	0.0161
Schistosoma mansoni	ran	0.0021	0.0521	0.0521
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0593	0.1386
Loa Loa (eye worm)	hypothetical protein	0.001	0.0161	0.0161
Plasmodium vivax	flap endonuclease 1, putative	0.0026	0.07	0.3464
Schistosoma mansoni	smad	0.0008	0.0094	0.0094
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1961	0.1961
Brugia malayi	MH2 domain containing protein	0.0008	0.0094	0.0245
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0094	0.0094
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1961	0.1961
Leishmania major	hypothetical protein, conserved	0.0036	0.1037	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0161	0.0161
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0161	0.0161
Giardia lamblia	Flap structure-specific endonuclease	0.0026	0.07	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0161	0.0418
Loa Loa (eye worm)	Smad1	0.0008	0.0094	0.0094
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.1037	0.1037
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0161	0.0161
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0161	0.0161
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0161	0.0161
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0773	0.0773
Brugia malayi	Importin beta-1 subunit	0.0028	0.0773	0.2005
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0521	0.0521
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.1037	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0773	0.4886
Loa Loa (eye worm)	hypothetical protein	0.001	0.0161	0.0161
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0593	0.1386
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0161	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1037	0.1037
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0161	0.0418
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0161	0.0161
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0161	0.0418
Onchocerca volvulus		0.0036	0.1037	1
Echinococcus granulosus	geminin	0.0168	0.5548	0.5548
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.1037	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0094	0.0094
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0773	0.4886
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.1037	0.1037
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1037	0.1037
Schistosoma mansoni	hypothetical protein	0.0168	0.5548	0.5548
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.1037	1
Brugia malayi	TAR-binding protein	0.0063	0.1961	0.5086
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.001	0.0161	0.0161
Schistosoma mansoni	Smad4	0.0008	0.0094	0.0094
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1037	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 97.4 %	Growth inhibition of human MDA-MB-231 cells at 10 uM after 72 hrs by MTT assay	ChEMBL.	19427714
Inhibition (functional)	= 98.9 %	Growth inhibition of human MCF7 cells at 10 uM after 72 hrs by MTT assay	ChEMBL.	19427714

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: CHEMBL573616

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 1076812