TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 517.598 | Formula: C24H31N5O6S
H donors: 4 H acceptors: 6 LogP: 2.3 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)[C@@H](S(=O)(=O)c1c(C)cccc1C)CNC(=O)C1=NOC2(C1)CCC(CC2)CNc1ncc[nH]1
InChi: 1S/C24H31N5O6S/c1-15-4-3-5-16(2)20(15)36(33,34)19(22(31)32)14-27-21(30)18-12-24(35-29-18)8-6-17(7-9-24)13-28-23-25-10-11-26-23/h3-5,10-11,17,19H,6-9,12-14H2,1-2H3,(H,27,30)(H,31,32)(H2,25,26,28)/t17?,19-,24?/m0/s1
InChiKey: HREXVJGBXNLTHE-MZXKRHHESA-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, alpha V	Starlite/ChEMBL	References
Homo sapiens	integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	Get druggable targets OG5_129341	All targets in OG5_129341
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin alpha	Get druggable targets OG5_129341	All targets in OG5_129341
Brugia malayi	Integrin alpha pat-2 precursor	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin beta subunit	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
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	Get druggable targets OG5_129341	All targets in OG5_129341

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	integrin alpha ps	integrin, alpha V	1002 aa	908 aa	22.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0056	0.0392	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Onchocerca volvulus		0.0056	0.0392	0.5
Echinococcus granulosus	integrin alpha 3	0.0142	0.2938	0.3809
Schistosoma mansoni	hypothetical protein	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	neuropeptide f receptor 76f	0.0056	0.0392	0.0732
Schistosoma mansoni	histamine h1 receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Echinococcus granulosus	integrin alpha ps	0.0083	0.1184	0.1185
Schistosoma mansoni	hypothetical protein	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Onchocerca volvulus		0.0056	0.0392	0.5
Schistosoma mansoni	integrin beta subunit	0.0223	0.536	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	neuropeptide receptor	0.0056	0.0392	0.0732
Schistosoma mansoni	neuropeptide receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0056	0.0392	0.0392
Echinococcus granulosus	expressed protein	0.0242	0.5937	0.8297
Loa Loa (eye worm)	TYRA-2 protein	0.0056	0.0392	0.0392
Schistosoma mansoni	adenoreceptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0056	0.0392	0.0732
Echinococcus multilocularis	integrin alpha 3	0.0142	0.2938	0.3809
Schistosoma mansoni	myosin xvIII	0.0056	0.0392	0.0732
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0056	0.0392	0.0392
Schistosoma mansoni	biogenic amine receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0056	0.0392	0.0392
Onchocerca volvulus		0.0056	0.0392	0.5
Onchocerca volvulus		0.0056	0.0392	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	G-protein coupled receptor	0.0056	0.0392	0.0392
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0056	0.0392	0.0732
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.2882	0.2591
Loa Loa (eye worm)	G-protein coupled receptor	0.0056	0.0392	0.0392
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0056	0.0392	0.0732
Loa Loa (eye worm)	neuropeptide F receptor	0.0056	0.0392	0.0392
Schistosoma mansoni	neuropeptide receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	opsin-like receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.7208	0.7208
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0056	0.0392	0.0392
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0056	0.0392	0.0392
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	neuropeptide F-like receptor	0.0056	0.0392	0.0732
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0056	0.0392	0.0732
Schistosoma mansoni	integrin alpha	0.0185	0.4224	0.7881
Echinococcus multilocularis	integrin alpha ps	0.0083	0.1184	0.1185
Onchocerca volvulus		0.0056	0.0392	0.5
Schistosoma mansoni	amine GPCR	0.0056	0.0392	0.0732
Echinococcus multilocularis	integrin beta 2	0.028	0.7075	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	hypothetical protein	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Onchocerca volvulus		0.0056	0.0392	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0056	0.0392	0.0392
Schistosoma mansoni	amine GPCR	0.0056	0.0392	0.0732
Echinococcus multilocularis	integrin alpha ps	0.0083	0.1184	0.1185
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Onchocerca volvulus		0.0056	0.0392	0.5
Schistosoma mansoni	hypothetical protein	0.0056	0.0392	0.0732
Schistosoma mansoni	biogenic amine receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	melatonin receptor type 1A	0.0056	0.0392	0.0392
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0056	0.0392	0.0732
Onchocerca volvulus		0.0056	0.0392	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	opsin-like receptor	0.0056	0.0392	0.0732
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Onchocerca volvulus		0.0056	0.0392	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Echinococcus multilocularis	expressed protein	0.0242	0.5937	0.8297
Onchocerca volvulus		0.0056	0.0392	0.5
Schistosoma mansoni	amine GPCR	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0056	0.0392	0.0732
Echinococcus granulosus	integrin beta 2	0.028	0.7075	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Onchocerca volvulus		0.0056	0.0392	0.5
Loa Loa (eye worm)	integrin beta-2	0.0378	1	1
Schistosoma mansoni	amine GPCR	0.0056	0.0392	0.0732
Schistosoma mansoni	neuropeptide F-like receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0429	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.014	0.2882	0.2882
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0056	0.0392	0.0732
Brugia malayi	hypothetical protein	0.0057	0.0429	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	amine GPCR	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	growth hormone secretagogue receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	neuropeptide receptor	0.0056	0.0392	0.0732
Onchocerca volvulus		0.0056	0.0392	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0056	0.0392	0.5
Schistosoma mansoni	integrin alpha-ps	0.0083	0.1184	0.2209
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Onchocerca volvulus		0.0056	0.0392	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0056	0.0392	0.0732
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0056	0.0392	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0145	0.304	0.304
Brugia malayi	Receptor family ligand binding region containing protein	0.02	0.4672	0.4454
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.0429	0.0429
Schistosoma mansoni	biogenic amine receptor	0.0056	0.0392	0.0732
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Onchocerca volvulus		0.0056	0.0392	0.5
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0056	0.0392	0.0732
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.4224	0.3988
Onchocerca volvulus		0.0056	0.0392	0.5
Onchocerca volvulus		0.0056	0.0392	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0056	0.0392	0.0732
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.02	0.4672	0.4672
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0056	0.0392	0.0732
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Schistosoma mansoni	opsin-like receptor	0.0056	0.0392	0.0732
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0056	0.0392	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0392	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1754	0.1754
Brugia malayi	Kelch motif family protein	0.0057	0.0429	0.0038

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 56 nM	Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3)	ChEMBL.	14698164
IC50 (functional)	= 56 nM	Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3)	ChEMBL.	14698164
IC50 (binding)	= 310 nM	Inhibition of plateletaggregation in human platelet-rich plasma alpha IIb beta3 integrin to assess the selectivity for the alpha-v beta-3 over the GPIIb/IIIa integrin receptor	ChEMBL.	14698164
IC50 (functional)	= 1800 nM	Alpha-5 beta-1 antagonism using an ELISA assay	ChEMBL.	14698164
IC50 (functional)	= 1800 nM	Alpha-5 beta-1 antagonism using an ELISA assay	ChEMBL.	14698164

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 219800