TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.43 | Formula: C20H24N4O2
H donors: 2 H acceptors: 2 LogP: -0.5 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)Cc1ccc(cc1)N1CCN(CC1)Cc1ccc(cc1)C(=N)N
InChi: 1S/C20H24N4O2/c21-20(22)17-5-1-16(2-6-17)14-23-9-11-24(12-10-23)18-7-3-15(4-8-18)13-19(25)26/h1-8H,9-14H2,(H3,21,22)(H,25,26)
InChiKey: YYVDLBXODNLPJO-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, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41)	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
Brugia malayi	Integrin alpha pat-2 precursor	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	hypothetical protein	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
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin alpha	Get druggable targets OG5_129341	All targets in OG5_129341

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	thyroid hormone receptor alpha	0.0269	0.8979	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0269	0.8979	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0142	0.0961	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0269	0.8979	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0269	0.8979	1
Loa Loa (eye worm)	hypothetical protein	0.0269	0.8979	0.8979
Schistosoma mansoni	thyroid hormone receptor	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0269	0.8979	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0142	0.0961	0.1071
Onchocerca volvulus		0.0269	0.8979	1
Brugia malayi	ecdysteroid receptor	0.0269	0.8979	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0142	0.0961	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0961	0.0961
Echinococcus multilocularis	ecdysone induced protein 78C	0.0269	0.8979	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0269	0.8979	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0269	0.8979	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0142	0.0961	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0269	0.8979	0.8979
Schistosoma mansoni	retinoic acid receptor RXR	0.0269	0.8979	1
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.3671	0.4088
Brugia malayi	Nuclear hormone receptor-like 1	0.0142	0.0961	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0269	0.8979	0.8979
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0961	0.0961
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0269	0.8979	1
Schistosoma mansoni	integrin alpha	0.0185	0.3671	0.4088
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0269	0.8979	0.8979
Brugia malayi	hypothetical protein	0.0142	0.0961	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1159	0.1159
Echinococcus multilocularis	integrin alpha 3	0.0142	0.0943	0.105
Brugia malayi	Steroid receptor seven-up type 2	0.0269	0.8979	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0269	0.8979	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0269	0.8979	0.8979
Loa Loa (eye worm)	steroid hormone receptor	0.0269	0.8979	0.8979
Brugia malayi	photoreceptor-specific nuclear receptor	0.0269	0.8979	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0269	0.8979	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0269	0.8979	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0269	0.8979	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0269	0.8979	0.8979
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0269	0.8979	1
Loa Loa (eye worm)	hypothetical protein	0.0269	0.8979	0.8979
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0269	0.8979	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0269	0.8979	1
Schistosoma mansoni	nuclear hormone receptor	0.0269	0.8979	1
Brugia malayi	steroid hormone receptor	0.0269	0.8979	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0269	0.8979	1
Schistosoma mansoni	coup transcription factor	0.0269	0.8979	1
Onchocerca volvulus	Bile acid receptor homolog	0.0269	0.8979	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0269	0.8979	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0269	0.8979	1
Echinococcus granulosus	FTZ F1 alpha	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0269	0.8979	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0269	0.8979	1
Brugia malayi	nuclear receptor NHR-88	0.0269	0.8979	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0961	0.0961
Echinococcus granulosus	integrin alpha 3	0.0142	0.0943	0.105
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0269	0.8979	0.8979
Echinococcus multilocularis	FTZ F1 alpha	0.0269	0.8979	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0269	0.8979	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0269	0.8979	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0269	0.8979	0.8979
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0269	0.8979	1
Brugia malayi	hypothetical protein	0.0142	0.0961	0.1071
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0269	0.8979	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0142	0.0961	0.1071
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0269	0.8979	1
Brugia malayi	nuclear hormone receptor	0.0269	0.8979	1
Loa Loa (eye worm)	hypothetical protein	0.0269	0.8979	0.8979
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0269	0.8979	1
Brugia malayi	nuclear receptor RXR	0.0142	0.0961	0.1071
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0142	0.0961	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0269	0.8979	0.8979
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0269	0.8979	1
Loa Loa (eye worm)	hypothetical protein	0.0269	0.8979	0.8979
Onchocerca volvulus	Protein ultraspiracle homolog	0.0269	0.8979	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0269	0.8979	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0269	0.8979	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0269	0.8979	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0269	0.8979	0.8979
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.0824	0.0917
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0961	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0269	0.8979	0.8979
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0269	0.8979	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0269	0.8979	0.8979
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0269	0.8979	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.0824	0.0824
Schistosoma mansoni	thyroid hormone receptor	0.0269	0.8979	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0961	0.0961

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -5.6	Inhibition of fibrinogen binding to platelet glycoprotein alpha IIb beta3 integrin in ELISA	ChEMBL.	9873384
Log IC50 (binding)	= 5.6	Inhibition of fibrinogen binding to platelet glycoprotein alpha IIb beta3 integrin in ELISA	ChEMBL.	9873384

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 52695