TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 501.53 | Formula: C28H27N3O6
H donors: 2 H acceptors: 4 LogP: 2.73 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1ccc(cc1)C(N1CCc2c(C1=O)ccc(c2)OCc1ccc(cc1)C(=N)N)CC(=O)O
InChi: 1S/C28H27N3O6/c1-36-28(35)20-8-6-18(7-9-20)24(15-25(32)33)31-13-12-21-14-22(10-11-23(21)27(31)34)37-16-17-2-4-19(5-3-17)26(29)30/h2-11,14,24H,12-13,15-16H2,1H3,(H3,29,30)(H,32,33)
InChiKey: PWANTTYQXHLCDY-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	No 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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin alpha	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
Echinococcus granulosus	integrin alpha 3	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
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	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
Brugia malayi	Integrin alpha pat-2 precursor	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
Loa Loa (eye worm)	hypothetical protein	0.014	0.3771	0.4331
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0045	0.056	0.0295
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.1736	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0116	0.2959	0.5645
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.3771	0.7112
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.1048	0.1204
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0273	0.5
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0223	0.6611	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0273	0.5
Plasmodium falciparum	thioredoxin reductase	0.0046	0.0571	0.3287
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0104	0.2563	0.471
Echinococcus multilocularis	integrin alpha ps	0.0083	0.1834	0.2774
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0273	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0166	0.4683	0.5379
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0138	0.0208
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0104	0.2563	0.8167
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.056	0.0295
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0153	0.4214	0.4052
Echinococcus granulosus	GPCR family 2	0.0033	0.0138	0.0208
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0617	0.1164
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0617	0.0709
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.008	0.1736	0.2626
Loa Loa (eye worm)	hypothetical protein	0.0102	0.2484	0.2853
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0104	0.2563	0.471
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0273	0.5
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.0571	0.3287
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0138	0.026
Plasmodium falciparum	glutathione reductase	0.0046	0.0571	0.3287
Brugia malayi	hypothetical protein	0.0103	0.2507	0.4729
Echinococcus multilocularis	integrin alpha ps	0.004	0.0366	0.0554
Brugia malayi	jmjC domain containing protein	0.0035	0.0207	0.0391
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0386	0.0583
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0617	0.0934
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0223	0.6611	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0138	0.0208
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.4683	0.7084
Echinococcus multilocularis	integrin alpha ps	0.0083	0.1834	0.2774
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0386	0.0583
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0138	0.0208
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0138	0.026
Loa Loa (eye worm)	glutathione reductase	0.0046	0.0571	0.0655
Echinococcus multilocularis	integrin alpha 3	0.0142	0.3835	0.5801
Leishmania major	trypanothione reductase	0.0046	0.0571	0.0306
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.1736	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.008	0.1736	0.4339
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0273	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0617	0.0934
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.2563	0.4833
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.224	0.3389
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0207	0.0313
Brugia malayi	glutathione reductase	0.0046	0.0571	0.1076
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0617	0.0934
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.008	0.1736	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.0273	0.5
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0045	0.056	0.0295
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0116	0.2959	0.5645
Echinococcus granulosus	integrin alpha ps	0.0083	0.1834	0.2774
Loa Loa (eye worm)	hypothetical protein	0.0071	0.144	0.1654
Onchocerca volvulus		0.0096	0.2294	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0207	0.0238
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.0571	0.0863
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0138	0.0208
Mycobacterium tuberculosis	Conserved hypothetical protein	0.017	0.4801	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0104	0.2563	0.471
Schistosoma mansoni	hypothetical protein	0.0033	0.0138	0.0208
Loa Loa (eye worm)	hypothetical protein	0.008	0.1736	0.1994
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.008	0.1736	0.5
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0104	0.2563	0.471
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0055	0.0898	0.0642
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2563	0.2943
Toxoplasma gondii	hypothetical protein	0.0052	0.0787	0.4534
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0273	0.0314
Schistosoma mansoni	alpha-glucosidase	0.0143	0.3894	0.5891
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.8707	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0052	0.0799	0.0539
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0052	0.0799	0.1208
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0223	0.6611	0.7592
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0138	0.0208
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0045	0.056	0.0295
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0207	0.0313
Loa Loa (eye worm)	hypothetical protein	0.0145	0.3952	0.4538
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.0571	0.0306
Brugia malayi	Thioredoxin reductase	0.0046	0.0571	0.1076
Schistosoma mansoni	integrin alpha-ps	0.0043	0.0483	0.0731
Brugia malayi	Probable ClpP-like protease	0.008	0.1736	0.3274
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0323	1	1
Schistosoma mansoni	alpha-glucosidase	0.0143	0.3894	0.5891
Schistosoma mansoni	hypothetical protein	0.0033	0.0138	0.0208
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0617	0.0934
Mycobacterium ulcerans	hypothetical protein	0.017	0.4801	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0483	0.0555
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0104	0.2563	0.471
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0138	0.0158
Mycobacterium tuberculosis	Probable oxidoreductase	0.0116	0.2959	0.5645
Echinococcus granulosus	integrin alpha 3	0.0142	0.3835	0.5801
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.008	0.1736	0.2626
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0138	0.0158
Schistosoma mansoni	hypothetical protein	0.0033	0.0138	0.0208
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.008	0.1736	0.5
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0273	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0153	0.4214	0.4052
Loa Loa (eye worm)	hypothetical protein	0.004	0.0366	0.0421
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.5303	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.4683	0.7084
Plasmodium vivax	glutathione reductase, putative	0.0046	0.0571	0.3287
Mycobacterium tuberculosis	Probable reductase	0.0104	0.2563	0.471
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0617	0.0934
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.1736	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0273	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0138	0.0208
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.0273	0.5
Toxoplasma gondii	thioredoxin reductase	0.0046	0.0571	0.3287
Schistosoma mansoni	peptidase Clp (S14 family)	0.008	0.1736	0.2626
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.0273	0.0515
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0323	1	1
Schistosoma mansoni	alpha glucosidase	0.0037	0.0273	0.0413
Trypanosoma brucei	trypanothione reductase	0.0046	0.0571	0.0306
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0323	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0116	0.2959	1
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.0571	0.0655
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.1736	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.2563	0.4833
Loa Loa (eye worm)	hypothetical protein	0.005	0.0703	0.0808
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0207	0.0313
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0617	0.0934
Schistosoma mansoni	integrin alpha-ps	0.0083	0.1834	0.2774
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0166	0.4683	0.8832
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0037	0.0273	0.0413
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0273	0.5
Brugia malayi	jmjC domain containing protein	0.0095	0.224	0.4225
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0223	0.6611	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0273	0.1573
Schistosoma mansoni	integrin alpha	0.0185	0.5303	0.8021
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.144	0.2716
Echinococcus granulosus	lysosomal alpha glucosidase	0.0166	0.4683	0.7084
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.2563	0.2943
Echinococcus granulosus	integrin alpha ps	0.004	0.0366	0.0554
Schistosoma mansoni	hypothetical protein	0.0071	0.144	0.2179
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.0571	0.0863
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.224	0.3389
Schistosoma mansoni	jumonji domain containing protein	0.0075	0.1577	0.2386
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0273	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0052	0.0799	0.0539
Schistosoma mansoni	hypothetical protein	0.004	0.0366	0.0554
Echinococcus granulosus	neutral alpha glucosidase AB	0.0037	0.0273	0.0413
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0617	0.0934
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0153	0.4214	0.4052
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.008	0.1736	1
Echinococcus granulosus	peptidase Clp S14 family	0.0052	0.0799	0.1208
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0207	0.0313
Giardia lamblia	PHD finger protein 15	0.0029	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.006 uM	Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin by 50% in an ELISA test	ChEMBL.	No reference
IC50 (binding)	= 0.006 uM	Inhibition of fibrinogen binding to purified human alpha IIb beta3 integrin by 50% in an ELISA test	ChEMBL.	No reference
IC50 (functional)	= 0.22 uM	Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).	ChEMBL.	No reference
IC50 (functional)	= 0.22 uM	Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP).	ChEMBL.	No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 140933