TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 509.554 | Formula: C26H31N5O6
H donors: 2 H acceptors: 7 LogP: 1.51 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(nc(n1)c1ccccc1)C1CC1)CCC(=O)O
InChi: 1S/C26H31N5O6/c1-2-37-26(36)31-14-12-30(13-15-31)25(35)19(10-11-22(32)33)29-24(34)21-16-20(17-8-9-17)27-23(28-21)18-6-4-3-5-7-18/h3-7,16-17,19H,2,8-15H2,1H3,(H,29,34)(H,32,33)/t19-/m0/s1
InChiKey: WBKBPGYCKHPURA-IBGZPJMESA-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	purinergic receptor P2Y, G-protein coupled, 12	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	0.7426	1
Loa Loa (eye worm)	ABC transporter	0.0017	0.0197	0.0197
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	0.7426	1
Schistosoma mansoni	multidrug resistance protein	0.003	0.4141	0.4141
Trypanosoma brucei	multidrug resistance protein E	0.003	0.4141	0.5456
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.004	0.7426	0.7374
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.003	0.4141	0.4023
Entamoeba histolytica	P-glycoprotein-5	0.0048	1	1
Schistosoma mansoni	multidrug resistance protein	0.003	0.4141	0.4141
Echinococcus granulosus	multidrug resistance associated protein 7	0.003	0.4141	0.4141
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Schistosoma mansoni	smdr2	0.0048	1	1
Brugia malayi	ABC transporter family protein	0.0048	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0197	0.0197
Schistosoma mansoni	multidrug resistance protein	0.003	0.4141	0.4141
Onchocerca volvulus		0.0048	1	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.003	0.4141	0.4023
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0017	0.0197	0.0197
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.003	0.4141	0.5456
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0197	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.003	0.4141	1
Loa Loa (eye worm)	hypothetical protein	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Brugia malayi	ABC transporter family protein	0.0017	0.0197	0.0197
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.003	0.4141	0.4023
Entamoeba histolytica	P-glyco protein 6, putative	0.0048	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0031	0.4541	0.4541
Entamoeba histolytica	P-glycoprotein-2	0.0048	1	1
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.004	0.7426	0.7426
Leishmania major	p-glycoprotein e	0.003	0.4141	0.4023
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Entamoeba histolytica	ABC transporter, putative	0.003	0.4141	0.4141
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.4141	0.4141
Schistosoma mansoni	multidrug resistance protein	0.0017	0.0197	0.0197
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.004	0.7426	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.003	0.4141	0.4023
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.004	0.7426	0.7426
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4287	0.5658
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.004	0.7426	0.7426
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.004	0.7426	0.7374
Entamoeba histolytica	P-glycoprotein-2, putative	0.0048	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Trypanosoma brucei	trans-sialidase	0.003	0.4287	0.5658
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.003	0.4141	0.4141
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	0.7426	0.7426
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Schistosoma mansoni	smdr1	0.0017	0.0197	0.0197
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Entamoeba histolytica	hypothetical protein	0.003	0.4141	0.4141
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0017	0.0197	0.5
Echinococcus granulosus	multidrug resistance associated protein 1	0.003	0.4141	0.4141
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.4141	0.4141
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Echinococcus multilocularis	multidrug resistance protein 1	0.0048	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Brugia malayi	P-glycoprotein-like protein	0.0017	0.0197	0.0197
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0048	1	1
Loa Loa (eye worm)	hypothetical protein	0.0048	1	1
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0197	0.0197
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0017	0.0197	0.0197
Leishmania major	ABC-thiol transporter	0.003	0.4141	0.4023
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0197	0.0197
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.4141	0.4141
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4286	0.5657
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.004	0.7426	0.7374
Entamoeba histolytica	P-glycoprotein 6, putative	0.0017	0.0197	0.0197
Schistosoma mansoni	multidrug resistance protein	0.003	0.4141	0.4141
Echinococcus multilocularis	multidrug resistance associated protein 1	0.003	0.4141	0.4023
Echinococcus multilocularis	ATP binding cassette sub family B	0.0047	0.9803	0.9799
Entamoeba histolytica	P-glycoprotein 5, putative	0.0048	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0197	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0048	1	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	0.7426	0.7426
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0017	0.0197	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0031	0.4541	0.4541
Plasmodium falciparum	multidrug resistance protein 1	0.0048	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Trypanosoma brucei	p-glycoprotein	0.003	0.4141	0.5456
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Trichomonas vaginalis	abcb9, putative	0.0048	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0047	0.9803	0.9803
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0017	0.0197	0.5
Brugia malayi	ABC transporter	0.0017	0.0197	0.0197
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0048	1	1
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5658
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0048	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.003	0.4141	0.5456
Plasmodium vivax	multidrug resistance protein 1, putative	0.0048	1	1
Brugia malayi	ABC transporter family protein	0.0017	0.0197	0.0197
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5658
Loa Loa (eye worm)	ABC transporter	0.0017	0.0197	0.0197
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.004	0.7426	0.7426
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0017	0.0197	0.5
Loa Loa (eye worm)	hypothetical protein	0.0047	0.9803	0.9803
Giardia lamblia	MRP-like ABC transporter	0.003	0.4141	1
Echinococcus granulosus	multidrug resistance protein 1	0.0031	0.4541	0.4541
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4286	0.5657
Loa Loa (eye worm)	hypothetical protein	0.003	0.4141	0.4141
Brugia malayi	ABC transporter family protein	0.0017	0.0197	0.0197
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.003	0.4141	0.4023
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.003	0.4141	0.4141
Loa Loa (eye worm)	multidrug resistance protein 3	0.0048	1	1
Entamoeba histolytica	P-glycoprotein-1	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0017	0.0197	0.5
Brugia malayi	hypothetical protein	0.0017	0.0197	0.0197
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Giardia lamblia	Multidrug resistance-associated protein 1	0.0029	0.3944	0.9524
Giardia lamblia	Multidrug resistance-associated protein 1	0.003	0.4141	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0048	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0017	0.0197	0.0197
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0048	1	1
Loa Loa (eye worm)	ABC transporter	0.0017	0.0197	0.0197
Giardia lamblia	ABC transporter, putative	0.003	0.4141	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4287	0.5658
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5658
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Brugia malayi	multidrug resistance related protein 1	0.003	0.4141	0.4141
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5658
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0031	0.4541	0.4431
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0017	0.0197	0.5
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.004	0.7426	0.7426
Entamoeba histolytica	P-glycoprotein-2	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4286	0.5657
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0048	1	1
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.004	0.7426	0.7374
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0048	1	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	0.7426	0.7426
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0048	1	1
Schistosoma mansoni	multidrug resistance protein	0.0048	1	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0017	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0029	0.3944	0.3944
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.004	0.7426	0.7374
Trypanosoma cruzi	multidrug resistance protein E, putative	0.003	0.4141	0.5456
Leishmania major	p-glycoprotein	0.0048	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0048	1	1
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0017	0.0197	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Entamoeba histolytica	multidrug resistance protein, putative	0.003	0.4141	0.4141
Trichomonas vaginalis	taga, putative	0.0048	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0048	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0048	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.003	0.4141	0.5456
Loa Loa (eye worm)	hypothetical protein	0.003	0.4141	0.4141
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	0.7426	0.7426
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4287	0.5658
Trypanosoma brucei	trans-sialidase, putative	0.003	0.4287	0.5658
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0048	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.003	0.4141	0.4141
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.003	0.4141	0.5456
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.4286	0.5657
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0048	1	0.5
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.4287	0.5658
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.003	0.4141	0.4023
Leishmania major	pentamidine resistance protein 1	0.003	0.4141	0.4023
Echinococcus granulosus	ATP binding cassette sub family B	0.0017	0.0197	0.0197

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 59.5 nM	Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting method	ChEMBL.	25113932
Inhibition (binding)		Inhibition of human ERG expressed in HEK cells by patch-clamp assay	ChEMBL.	25113932
Inhibition (ADMET)		Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextromethorphan-O demethylation	ChEMBL.	25113932
Inhibition (ADMET)		Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam 1'-hydroxylation	ChEMBL.	25113932
Inhibition (ADMET)		Inhibition of CYP3A4 in human liver microsomes assessed as reduction in testosterone 6beta-hydroxylation	ChEMBL.	25113932
Inhibition (ADMET)		Inhibition of CYP2C9 in human liver microsomes assessed as reduction in diclofenac 4'-hydroxylation	ChEMBL.	25113932
PPB (ADMET)	= 99.7 %	Protein binding in human plasma	ChEMBL.	25113932

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

ChEMBL: CHEMBL3322625

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 923506