TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 477.595 | Formula: C28H35N3O4
H donors: 2 H acceptors: 3 LogP: 3.31 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CC1CCN(CC1)C(=O)C(C(/C=C/c1ccc(cc1)C(=N)N)OCc1ccccc1)(C)C
InChi: 1S/C28H35N3O4/c1-28(2,27(34)31-16-14-21(15-17-31)18-25(32)33)24(35-19-22-6-4-3-5-7-22)13-10-20-8-11-23(12-9-20)26(29)30/h3-13,21,24H,14-19H2,1-2H3,(H3,29,30)(H,32,33)/b13-10+
InChiKey: UDIRJUBJLVZQGI-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, beta 3 (platelet glycoprotein IIIa, antigen CD61)		References
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
Loa Loa (eye worm)	hypothetical protein	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
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	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 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
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	ko:K06476 integrin alpha 2B, putative	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
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
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
Echinococcus granulosus	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
Loa Loa (eye worm)	integrin alpha pat-2	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	BC026374 protein (S09 family)	0.0048	0.0214	0.0298
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0048	0.0214	0.0331
Loa Loa (eye worm)	hypothetical protein	0.005	0.0274	0.0274
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0797	1
Toxoplasma gondii	ABC1 family protein	0.0041	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0283	0.7173	0.7173
Schistosoma mansoni	integrin alpha-ps	0.0043	0.0076	0.0105
Echinococcus granulosus	BC026374 protein S09 family	0.0048	0.0214	0.0298
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.1617	0.2254
Brugia malayi	Carboxylesterase family protein	0.0283	0.7173	0.7173
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.1038	0.1447
Echinococcus multilocularis	acetylcholinesterase	0.0283	0.7173	1
Brugia malayi	Carboxylesterase family protein	0.0048	0.0214	0.0214
Echinococcus multilocularis	integrin alpha ps	0.0083	0.1251	0.1744
Mycobacterium leprae	Probable lipase LipE	0.0041	0	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0048	0.0214	0.1906
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0048	0.0214	0.1906
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1816	0.1816
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0048	0.0214	0.0298
Brugia malayi	Heterochromatin protein 1	0.0078	0.1123	0.1123
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0048	0.0214	0.0298
Onchocerca volvulus		0.0048	0.0214	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0214	0.0214
Brugia malayi	Carboxylesterase family protein	0.0048	0.0214	0.0214
Schistosoma mansoni	chromobox protein	0.0078	0.1123	0.1565
Echinococcus multilocularis	neuroligin	0.0048	0.0214	0.0298
Onchocerca volvulus		0.0048	0.0214	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0797	1
Schistosoma mansoni	integrin beta subunit	0.0223	0.5395	0.7521
Echinococcus granulosus	chromobox protein 1	0.0078	0.1123	0.1565
Brugia malayi	hypothetical protein	0.0057	0.0501	0.0501
Loa Loa (eye worm)	integrin beta-2	0.0378	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0214	0.0298
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.0201	0.9373
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0214	0.0214
Plasmodium vivax	hypothetical protein, conserved	0.0041	0	0.5
Loa Loa (eye worm)	heterochromatin protein 1	0.0078	0.1123	0.1123
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0067	0.0797	0.111
Echinococcus multilocularis	chromobox protein 1	0.0078	0.1123	0.1565
Brugia malayi	chromobox protein homolog 3	0.0044	0.0102	0.0102
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0048	0.0214	0.0298
Onchocerca volvulus		0.0048	0.0214	1
Brugia malayi	hypothetical protein	0.0048	0.0214	0.0214
Mycobacterium leprae	conserved hypothetical protein	0.0041	0	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0048	0.0214	0.0298
Schistosoma mansoni	integrin alpha	0.0185	0.4268	0.5949
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0214	0.0214
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0102	0.0906
Trichomonas vaginalis	chromobox protein, putative	0.0047	0.0201	0.1787
Trichomonas vaginalis	chromobox protein, putative	0.0078	0.1123	1
Schistosoma mansoni	integrin alpha-ps	0.0083	0.1251	0.1744
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0214	0.0331
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0214	0.0298
Echinococcus granulosus	integrin alpha ps	0.0083	0.1251	0.1744
Echinococcus multilocularis	integrin beta 2	0.028	0.7097	0.9893
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0214	0.0214
Loa Loa (eye worm)	carboxylesterase	0.0283	0.7173	0.7173
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0214	0.0214
Echinococcus granulosus	neuroligin	0.0048	0.0214	0.0298
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0067	0.0797	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0214	0.0331
Brugia malayi	Carboxylesterase family protein	0.0048	0.0214	0.0214
Brugia malayi	Carboxylesterase family protein	0.0048	0.0214	0.0214
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0067	0.0797	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0214	0.0214
Echinococcus granulosus	carboxylesterase 5A	0.0283	0.7173	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0067	0.0797	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0067	0.0797	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0501	0.0501
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.7229	0.7229
Loa Loa (eye worm)	acetylcholinesterase 1	0.0283	0.7173	0.7173
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0283	0.7173	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0214	0.0214
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0102	0.0906
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.4268	0.4268
Echinococcus multilocularis	acetylcholinesterase	0.0283	0.7173	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.1617	0.2254
Echinococcus granulosus	integrin alpha 3	0.0142	0.2991	0.417
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.2936	0.2936
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0067	0.0797	0.111
Echinococcus multilocularis	para nitrobenzyl esterase	0.0048	0.0214	0.0298
Echinococcus granulosus	acetylcholinesterase	0.0283	0.7173	1
Echinococcus multilocularis	carboxylesterase 5A	0.0283	0.7173	1
Onchocerca volvulus		0.0048	0.0214	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0048	0.0214	1
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.0501	0.0501
Echinococcus multilocularis	chromobox protein 1	0.0078	0.1123	0.1565
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0576	0.0576
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0214	0.0214
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0214	0.0214
Trichomonas vaginalis	chromobox protein, putative	0.0047	0.0201	0.1787
Brugia malayi	Carboxylesterase family protein	0.0283	0.7173	0.7173
Echinococcus granulosus	integrin beta 2	0.028	0.7097	0.9893
Schistosoma mansoni	gliotactin	0.0048	0.0214	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0145	0.3092	0.3092
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0102	0.0102
Schistosoma mansoni	chromobox protein	0.0078	0.1123	0.1565
Brugia malayi	jmjC domain containing protein	0.0095	0.1617	0.1617
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0067	0.0797	0.0797
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0067	0.0797	0.111
Brugia malayi	Kelch motif family protein	0.0057	0.0501	0.0501
Schistosoma mansoni	BC026374 protein (S09 family)	0.0048	0.0214	0.0298
Onchocerca volvulus		0.0048	0.0214	1
Schistosoma mansoni	acetylcholinesterase	0.0048	0.0214	0.0298
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0214	0.0298
Loa Loa (eye worm)	hypothetical protein	0.014	0.2936	0.2936
Echinococcus multilocularis	integrin alpha 3	0.0142	0.2991	0.417
Loa Loa (eye worm)	hypothetical protein	0.0283	0.7173	0.7173
Echinococcus multilocularis	integrin alpha ps	0.0083	0.1251	0.1744
Echinococcus granulosus	chromobox protein 1	0.0078	0.1123	0.1565
Trichomonas vaginalis	chromobox protein, putative	0.0078	0.1123	1
Echinococcus granulosus	acetylcholinesterase	0.0283	0.7173	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0259	0.6471	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0044	0.0102	0.4752

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.44	The compound was tested for its inhibitory activity against platelet aggregation	ChEMBL.	10853647
IC50 (functional)	= 0.73 uM	Concentration of the compound required to inhibit collagen-induced platelet aggregation in human platelet rich plasma (PRP)	ChEMBL.	No reference
IC50 (functional)	= 0.73 uM	Concentration of the compound required to inhibit collagen-induced platelet aggregation in human platelet rich plasma (PRP)	ChEMBL.	No reference
Log IC50 (functional)	= 6.44	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: CHEMBL68130

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 108216