TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 373.429 | Formula: C17H19N5O3S
H donors: 4 H acceptors: 4 LogP: 0.43 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC(c1cccnc1)Sc1cccc(c1)NC(=O)CNC(=N)N
InChi: 1S/C17H19N5O3S/c18-17(19)21-10-15(23)22-12-4-1-5-13(7-12)26-14(8-16(24)25)11-3-2-6-20-9-11/h1-7,9,14H,8,10H2,(H,22,23)(H,24,25)(H4,18,19,21)
InChiKey: CDSSFCLPGPJQRU-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	integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959

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	nuclear hormone receptor	0.0328	0.1594	0.0341
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0695	0.7159	0.7159
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0695	0.7159	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0695	0.7159	0.7159
Echinococcus granulosus	thyroid hormone receptor alpha	0.0328	0.1594	0.0792
Brugia malayi	hypothetical protein	0.0328	0.1594	0.0341
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0695	0.7159	0.7159
Brugia malayi	hypothetical protein	0.0367	0.219	0.1375
Brugia malayi	Nuclear hormone receptor E75	0.0328	0.1594	0.0341
Onchocerca volvulus	Glutamine synthetase homolog	0.0568	0.5227	0.6529
Brugia malayi	nuclear hormone receptor family member odr-7	0.0328	0.1594	0.0341
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0695	0.7159	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0695	0.7159	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0695	0.7159	1
Brugia malayi	nuclear receptor NHR-67	0.0328	0.1594	0.0341
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0695	0.7159	0.6888
Mycobacterium leprae	PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II)	0.0568	0.5227	0.5
Plasmodium vivax	glutamine synthetase, putative	0.0568	0.5227	0.5
Loa Loa (eye worm)	hypothetical protein	0.0695	0.7159	1
Brugia malayi	nuclear receptor NHR-88	0.0695	0.7159	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0328	0.1594	0.1594
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0367	0.219	0.1445
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0695	0.7159	1
Schistosoma mansoni	thyroid hormone receptor	0.0695	0.7159	0.7159
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0695	0.7159	1
Onchocerca volvulus		0.0695	0.7159	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0695	0.7159	0.6888
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0695	0.7159	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0695	0.7159	1
Trypanosoma cruzi	glutamine synthetase, putative	0.0883	1	0.5
Loa Loa (eye worm)	Gln-2 protein	0.0568	0.5227	0.6529
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0695	0.7159	0.6888
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0328	0.1594	0.0792
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0328	0.1594	0.0341
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0695	0.7159	0.6888
Trichomonas vaginalis	glutamine synthetase-bacteria, putative	0.0223	0	0.5
Trypanosoma brucei	glutamine synthetase, putative	0.0883	1	0.5
Leishmania major	glutamine synthetase, putative	0.0883	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0695	0.7159	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0695	0.7159	1
Schistosoma mansoni	zinc finger protein	0.0328	0.1594	0.1594
Schistosoma mansoni	RAR-like nuclear receptor	0.0695	0.7159	0.7159
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0328	0.1594	0.0792
Brugia malayi	Nuclear hormone receptor E75	0.0328	0.1594	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0367	0.219	0.1071
Onchocerca volvulus	Protein ultraspiracle homolog	0.0695	0.7159	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0367	0.219	0.1375
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0328	0.1594	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0695	0.7159	1
Echinococcus granulosus	FTZ F1 alpha	0.0695	0.7159	0.6888
Schistosoma mansoni	nuclear hormone receptor	0.0328	0.1594	0.1594
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0695	0.7159	0.6888
Brugia malayi	steroid hormone receptor	0.0695	0.7159	1
Loa Loa (eye worm)	hypothetical protein	0.0367	0.219	0.1071
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.2356	0.1665
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0695	0.7159	1
Echinococcus multilocularis	glutamine synthetase	0.0883	1	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.7159	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0695	0.7159	0.7159
Toxoplasma gondii	glutamine synthetase, type I, putative	0.0568	0.5227	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0695	0.7159	0.6888
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0695	0.7159	0.6888
Mycobacterium ulcerans	glutamine synthetase	0.0568	0.5227	1
Loa Loa (eye worm)	hypothetical protein	0.0695	0.7159	1
Trypanosoma cruzi	glutamine synthetase, putative	0.0883	1	0.5
Entamoeba histolytica	glutamine synthetase, putative	0.0223	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0695	0.7159	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0695	0.7159	0.6888
Brugia malayi	Nuclear hormone receptor-like 1	0.0367	0.219	0.1375
Loa Loa (eye worm)	hypothetical protein	0.0695	0.7159	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0367	0.219	0.1071
Brugia malayi	ecdysteroid receptor	0.0695	0.7159	1
Plasmodium falciparum	glutamine synthetase, putative	0.0568	0.5227	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0695	0.7159	0.6888
Brugia malayi	conserved hypotetical protein	0.0328	0.1594	0.0341
Brugia malayi	orphan nuclear receptor NR2E1	0.0328	0.1594	0.0341
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0695	0.7159	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0367	0.219	0.219
Trichomonas vaginalis	glutamine synthetase, putative	0.0223	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0328	0.1594	0.0792
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0367	0.219	0.1445
Echinococcus multilocularis	nuclear receptor nhr 48	0.0328	0.1594	0.0792
Brugia malayi	nuclear receptor RXR	0.0328	0.1594	0.0341
Schistosoma mansoni	nuclear receptor	0.0328	0.1594	0.1594
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0695	0.7159	0.7159
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0367	0.219	0.219
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0328	0.1594	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0695	0.7159	1
Brugia malayi	nuclear receptor RXR	0.0367	0.219	0.1375
Loa Loa (eye worm)	hypothetical protein	0.0367	0.219	0.1071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0695	0.7159	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0328	0.1594	0.0792
Loa Loa (eye worm)	hypothetical protein	0.0367	0.219	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0367	0.219	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0695	0.7159	1
Wolbachia endosymbiont of Brugia malayi	glutamine synthetase	0.0223	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0695	0.7159	1
Mycobacterium tuberculosis	Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II)	0.0568	0.5227	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0328	0.1594	0.0792
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0695	0.7159	0.6888
Loa Loa (eye worm)	steroid hormone receptor	0.0695	0.7159	1
Brugia malayi	Steroid receptor seven-up type 2	0.0695	0.7159	1
Schistosoma mansoni	coup transcription factor	0.0695	0.7159	0.7159
Echinococcus multilocularis	ecdysone induced protein 78C	0.0695	0.7159	0.6888
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0695	0.7159	0.6888
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0695	0.7159	1
Brugia malayi	hypothetical protein	0.0328	0.1594	0.0341
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0695	0.7159	0.7159
Entamoeba histolytica	glutamine synthetase, putative	0.0223	0	0.5
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0328	0.1594	0.1594
Mycobacterium ulcerans	glutamine synthetase GlnA1	0.0568	0.5227	1
Schistosoma mansoni	thyroid hormone receptor	0.0695	0.7159	0.7159
Schistosoma mansoni	nuclear receptor	0.0328	0.1594	0.1594
Brugia malayi	photoreceptor-specific nuclear receptor	0.0695	0.7159	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0328	0.1594	0.0792
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0695	0.7159	1
Schistosoma mansoni	nuclear hormone receptor	0.0695	0.7159	0.7159
Schistosoma mansoni	nuclear hormone receptor	0.0328	0.1594	0.1594
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0328	0.1594	0.0341
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0695	0.7159	0.6888
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0695	0.7159	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0695	0.7159	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0695	0.7159	1
Onchocerca volvulus	Bile acid receptor homolog	0.0695	0.7159	1
Brugia malayi	nuclear receptor NHR-88	0.0328	0.1594	0.0341
Brugia malayi	Nuclear hormone receptor-like 1	0.0695	0.7159	1
Brugia malayi	hypothetical protein	0.0367	0.219	0.1375
Loa Loa (eye worm)	integrin beta-2	0.0378	0.2356	0.1371
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0328	0.1594	0.1594
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0695	0.7159	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0695	0.7159	0.7159
Brugia malayi	nuclear hormone receptor	0.0695	0.7159	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0695	0.7159	1
Brugia malayi	tailless protein	0.0328	0.1594	0.0341
Schistosoma mansoni	glutamine synthetase 1 2 (glutamate-amonia ligase) (gs)	0.0883	1	1
Brugia malayi	ecdysone receptor	0.0328	0.1594	0.0341
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0328	0.1594	0.0792
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0695	0.7159	0.6888
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0695	0.7159	0.6888
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0695	0.7159	0.6888
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0695	0.7159	0.7159
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0695	0.7159	0.6888
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0328	0.1594	0.0792

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.8 uM	Inhibitory activity against alphaV-beta3 integrin	ChEMBL.	14741263
IC50 (binding)	= 0.8 uM	Inhibitory activity against alphaV-beta3 integrin	ChEMBL.	14741263
IC50 (binding)	= 31 uM	Inhibitory activity against alpha IIb beta3 integrin	ChEMBL.	14741263
IC50 (binding)	= 31 uM	Inhibitory activity against alpha IIb beta3 integrin	ChEMBL.	14741263

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

No external resources registered for this compound

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 272781