TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.632 | Formula: C27H41N3O4
H donors: 2 H acceptors: 3 LogP: 4.15 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCOC(C(C(=O)N1CCC(CC1)CC(=O)O)(C)C)/C=C/c1ccc(cc1)C(=N)N
InChi: 1S/C27H41N3O4/c1-4-5-6-7-18-34-23(13-10-20-8-11-22(12-9-20)25(28)29)27(2,3)26(33)30-16-14-21(15-17-30)19-24(31)32/h8-13,21,23H,4-7,14-19H2,1-3H3,(H3,28,29)(H,31,32)/b13-10+
InChiKey: ZBDSYGSLLJIMMB-JLHYYAGUSA-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
Homo sapiens	integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61)		References

Predicted pathogen targets for this compound

By orthology

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

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
Mycobacterium leprae	Probable short-chain type dehydrogenase/reductase	0.0077	0.0044	0.5
Onchocerca volvulus		0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Echinococcus granulosus	integrin alpha 3	0.0142	0.0194	0.319
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0103	0.038
Brugia malayi	dehydrogenases, short chain protein 2	0.0077	0.0044	0.0164
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Toxoplasma gondii	oxidoreductase, putative	0.0077	0.0044	0.5
Echinococcus granulosus	integrin alpha ps	0.0083	0.0059	0.0303
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0077	0.0044	0.0164
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0482	0.0982	1
Brugia malayi	dehydrogenases, short chain protein 9	0.0077	0.0044	0.0164
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Trichomonas vaginalis	estradiol 17 beta-dehydrogenase, putative	0.0077	0.0044	0.5
Toxoplasma gondii	oxidoreductase, putative	0.0077	0.0044	0.5
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Mycobacterium ulcerans	short chain dehydrogenase	0.4382	1	1
Loa Loa (eye worm)	dehydrogenase	0.0077	0.0044	0.0164
Mycobacterium leprae	Probable oxidoreductase	0.0077	0.0044	0.5
Entamoeba histolytica	estradiol 17-beta-dehydrogenase, putative	0.0077	0.0044	0.5
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.0742	0.2742
Toxoplasma gondii	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.5
Mycobacterium leprae	Probable short-chain type dehydrogenase/reductase	0.0077	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0482	0.0982	1
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.1227	0.2705	1
Toxoplasma gondii	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.5
Mycobacterium leprae	ROBABLE SHORT-CHAIN TYPE DEHYDROGENASE/REDUCTASE	0.0077	0.0044	0.5
Brugia malayi	oxidoreductase	0.0077	0.0044	0.0164
Schistosoma mansoni	integrin alpha-ps	0.0083	0.0059	0.0422
Mycobacterium leprae	PROBABLE SHORT CHAIN ALCOHOL DEHYDROGENASE/REDUCTASE	0.0077	0.0044	0.5
Onchocerca volvulus		0.0077	0.0044	0.5
Toxoplasma gondii	sterol carrier protein-2 HAD-2SCP-2	0.0077	0.0044	0.5
Entamoeba histolytica	short chain dehydrogenase family protein	0.0077	0.0044	0.5
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Giardia lamblia	Short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Onchocerca volvulus		0.0077	0.0044	0.5
Loa Loa (eye worm)	integrin beta-2	0.0378	0.0742	0.2742
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0202	0.0748
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Onchocerca volvulus		0.0077	0.0044	0.5
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Entamoeba histolytica	oxidoreductase, short chain dehydrogenase/reductase family	0.0077	0.0044	0.5
Trichomonas vaginalis	short-chain dehydrogenases/reductase, putative	0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Loa Loa (eye worm)	hypothetical protein	0.014	0.019	0.0703
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Toxoplasma gondii	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Onchocerca volvulus	Sepiapterin reductase homolog	0.0077	0.0044	0.5
Plasmodium vivax	steroid dehydrogenase, putative	0.0077	0.0044	0.5
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.0294	0.1087
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0077	0.0044	0.5
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0059	0.0303
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.019	0.0703
Onchocerca volvulus		0.0077	0.0044	0.5
Toxoplasma gondii	3-ketoacyl-CoA reductase, putative	0.0077	0.0044	0.5
Onchocerca volvulus		0.0077	0.0044	0.5
Onchocerca volvulus		0.0077	0.0044	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Echinococcus multilocularis	integrin alpha 3	0.0142	0.0194	0.319
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Trichomonas vaginalis	steroid dehydrogenase, putative	0.0077	0.0044	0.5
Schistosoma mansoni	integrin alpha	0.0185	0.0294	0.7395
Toxoplasma gondii	carbonyl reductase 1, putative	0.0077	0.0044	0.5
Entamoeba histolytica	short chain dehydrogenase family protein	0.0077	0.0044	0.5
Toxoplasma gondii	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Mycobacterium leprae	Possible short-chain dehydrogenase EphD	0.0077	0.0044	0.5
Entamoeba histolytica	hypothetical protein	0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Brugia malayi	Retinol dehydrogenase 12	0.0077	0.0044	0.0164
Onchocerca volvulus		0.0077	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Onchocerca volvulus		0.0077	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Echinococcus multilocularis	integrin beta 2	0.028	0.0515	1
Giardia lamblia	Hypothetical protein	0.0077	0.0044	0.5
Onchocerca volvulus		0.0077	0.0044	0.5
Brugia malayi	putative malonyl-CoA decarboxylase	0.1227	0.2705	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Plasmodium vivax	hypothetical protein, conserved	0.0077	0.0044	0.5
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0059	0.0303
Loa Loa (eye worm)	dehydrogenase	0.0077	0.0044	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Entamoeba histolytica	estradiol 17-beta-dehydrogenase, putative	0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Entamoeba histolytica	3-ketodihydrosphingosine reductase protein, putative	0.0077	0.0044	0.5
Leishmania major	malonyl-coa decarboxylase-like protein	0.0482	0.0982	1
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Brugia malayi	hypothetical protein	0.0077	0.0044	0.0164
Trichomonas vaginalis	hydroxyacyl dehydrogenase, putative	0.0077	0.0044	0.5
Brugia malayi	Dehydrogenases, short chain protein 2	0.0077	0.0044	0.0164
Schistosoma mansoni	integrin beta subunit	0.0223	0.0382	1
Entamoeba histolytica	estradiol 17-beta-dehydrogenase, putative	0.0077	0.0044	0.5
Onchocerca volvulus	Dehydrogenase\/reductase SDR family member 13 homolog	0.0077	0.0044	0.5
Giardia lamblia	Reductase, putative	0.0077	0.0044	0.5
Brugia malayi	Hypothetical oxidoreductase F56D1.5	0.0077	0.0044	0.0164
Brugia malayi	Dehydrogenases, short chain protein 30	0.0077	0.0044	0.0164
Brugia malayi	hypothetical protein	0.0077	0.0044	0.0164
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.0525	0.1942
Onchocerca volvulus	Dehydrogenase\/reductase SDR family member 1 homolog	0.0077	0.0044	0.5
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0044	0.0164
Onchocerca volvulus		0.0077	0.0044	0.5
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Brugia malayi	D-beta-hydroxybutyrate dehydrogenase, mitochondrial precursor	0.0077	0.0044	0.0164
Plasmodium falciparum	oxidoreductase, short-chain dehydrogenase family, putative	0.0077	0.0044	0.5
Giardia lamblia	Oxidoreductase, short chain dehydrogenase/reductase family	0.0077	0.0044	0.5
Onchocerca volvulus	Dehydrogenase\/reductase SDR family member 13 homolog	0.0077	0.0044	0.5
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Loa Loa (eye worm)	oxidoreductase	0.0077	0.0044	0.0164
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.0164
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0077	0.0044	0.5
Plasmodium falciparum	steroid dehydrogenase, putative	0.0077	0.0044	0.5
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0482	0.0982	1
Entamoeba histolytica	hypothetical protein, conserved	0.0077	0.0044	0.5
Onchocerca volvulus		0.0077	0.0044	0.5
Loa Loa (eye worm)	short chain dehydrogenase/reductase family oxidoreductase	0.0077	0.0044	0.0164
Toxoplasma gondii	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0077	0.0044	0.5
Onchocerca volvulus		0.0077	0.0044	0.5
Echinococcus granulosus	integrin beta 2	0.028	0.0515	1
Trichomonas vaginalis	short-chain dehydrogenase, putative	0.0077	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.1227	0.2705	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.1	The compound was tested for its inhibitory activity against platelet aggregation	ChEMBL.	10853647
IC50 (functional)	= 1.6 uM	Concentration of the compound required to inhibit collagen-induced platelet aggregation in human platelet rich plasma (PRP)	ChEMBL.	No reference
IC50 (functional)	= 1.6 uM	Concentration of the compound required to inhibit collagen-induced platelet aggregation in human platelet rich plasma (PRP)	ChEMBL.	No reference
Log IC50 (functional)	= 6.1	The compound was tested for its inhibitory activity against platelet aggregation	ChEMBL.	10853647

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL66386

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 109357