TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 681.802 | Formula: C33H43N7O7S
H donors: 4 H acceptors: 6 LogP: 4.14 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCNC(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C
InChi: 1S/C33H43N7O7S/c1-6-16-39-28-26(30(43)40(17-7-2)32(39)45)37-27(38-28)21-10-12-22(13-11-21)46-20-25(41)34-14-15-35-29(42)24(19-23-9-8-18-48-23)36-31(44)47-33(3,4)5/h8-13,18,24H,6-7,14-17,19-20H2,1-5H3,(H,34,41)(H,35,42)(H,36,44)(H,37,38)/t24-/m1/s1
InChiKey: KNUQTBBDMJHALR-XMMPIXPASA-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
Rattus norvegicus	Adenosine A1 receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0307	0.0802	1
Schistosoma mansoni	glutamate receptor NMDA	0.0189	0.0474	0.0474
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.0117	0.0117
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0034	0.0039	0.0039
Brugia malayi	Cytochrome P450 family protein	0.005	0.0083	0.0083
Echinococcus multilocularis	para nitrobenzyl esterase	0.0607	0.1643	0.1643
Brugia malayi	intermediate filament protein	0.0028	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0607	0.1643	0.1643
Brugia malayi	Glutamate receptor 1 precursor	0.0022	0.0007	0.0007
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.0117	0.0117
Schistosoma mansoni	hypothetical protein	0.0172	0.0425	0.0425
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0058	0.0105	0.5
Onchocerca volvulus		0.0028	0.0021	0.0126
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0022	0.0007	0.0007
Brugia malayi	Glutamate receptor 2 precursor	0.0022	0.0007	0.0007
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.0055	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.0117	0.008
Echinococcus granulosus	lamin	0.0028	0.0021	0.0021
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0034	0.0039	0.0039
Loa Loa (eye worm)	glutamate receptor 2	0.0022	0.0007	0.0007
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0607	0.1643	1
Loa Loa (eye worm)	carboxylesterase	0.359	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.0091	0.0358
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0607	0.1643	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.359	1	1
Brugia malayi	Carboxylesterase family protein	0.0607	0.1643	0.1643
Echinococcus granulosus	carboxylesterase 5A	0.359	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0058	0.0105	0.5
Toxoplasma gondii	hypothetical protein	0.0049	0.0082	0.3217
Mycobacterium ulcerans	hypothetical protein	0.0161	0.0396	0.1893
Onchocerca volvulus		0.0607	0.1643	1
Echinococcus granulosus	nmda type glutamate receptor	0.008	0.0168	0.0168
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.0117	0.008
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.0065	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0148	0.0358	0.0358
Brugia malayi	Carboxylesterase family protein	0.0607	0.1643	0.1643
Loa Loa (eye worm)	hypothetical protein	0.359	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.008	0.0168	0.0168
Schistosoma mansoni	hypothetical protein	0.0172	0.0425	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0607	0.1643	0.1643
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0145	0.035	0.3398
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0022	0.0007	0.0007
Schistosoma mansoni	BC026374 protein (S09 family)	0.0607	0.1643	0.1643
Echinococcus granulosus	intermediate filament protein	0.0028	0.0021	0.0021
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.0117	0.0117
Echinococcus granulosus	para nitrobenzyl esterase	0.0607	0.1643	0.1643
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0034	0.0039	0.0039
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0607	0.1643	0.1643
Schistosoma mansoni	lamin	0.0028	0.0021	0.0021
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0607	0.1643	1
Loa Loa (eye worm)	hypothetical protein	0.0607	0.1643	0.1643
Echinococcus granulosus	neuroligin	0.0607	0.1643	0.1643
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0056	0.0101	0.0101
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.0117	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0607	0.1643	0.1643
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0607	0.1643	0.1643
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.0055	1
Schistosoma mansoni	glutamate receptor AMPA	0.0022	0.0007	0.0007
Schistosoma mansoni	glutamate receptor kainate	0.0022	0.0007	0.0007
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0148	0.0358	0.0358
Brugia malayi	Carboxylesterase family protein	0.0607	0.1643	0.1643
Echinococcus multilocularis	glutamate receptor 2	0.0022	0.0007	0.0007
Echinococcus multilocularis	NMDA receptor	0.0022	0.0007	0.0007
Schistosoma mansoni	gliotactin	0.0607	0.1643	0.1643
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0056	0.0101	0.0101
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.359	1	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0189	0.0474	0.0474
Brugia malayi	Carboxylesterase family protein	0.359	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0607	0.1643	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0307	0.0802	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0607	0.1643	0.1643
Mycobacterium ulcerans	carboxylesterase, LipT	0.0607	0.1643	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0021	0.0021
Echinococcus multilocularis	lamin	0.0028	0.0021	0.0021
Echinococcus multilocularis	acetylcholinesterase	0.359	1	1
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0022	0.0007	0.0007
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0034	0.0039	0.0039
Brugia malayi	Carboxylesterase family protein	0.0607	0.1643	0.1643
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0034	0.0039	0.0039
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0022	0.0007	0.0007
Onchocerca volvulus		0.0028	0.0021	0.0126
Trichomonas vaginalis	spcc417.12 protein, putative	0.0607	0.1643	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0034	0.0039	0.0039
Echinococcus granulosus	lamin dm0	0.0028	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0607	0.1643	0.1643
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0022	0.0007	0.0007
Echinococcus multilocularis	neuroligin	0.0607	0.1643	0.1643
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0161	0.0396	0.1893
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0145	0.035	0.3871
Echinococcus granulosus	geminin	0.0172	0.0425	0.0425
Schistosoma mansoni	hypothetical protein	0.0022	0.0007	0.0007
Schistosoma mansoni	glutamate receptor kainate	0.0022	0.0007	0.0007
Schistosoma mansoni	glutamate receptor AMPA	0.0022	0.0007	0.0007
Schistosoma mansoni	ATP-binding cassette transporter	0.0022	0.0007	0.0007
Echinococcus multilocularis	musashi	0.0028	0.0021	0.0021
Echinococcus granulosus	glutamate receptor 2	0.0034	0.0039	0.0039
Onchocerca volvulus		0.0607	0.1643	1
Echinococcus multilocularis	lamin dm0	0.0028	0.0021	0.0021
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.0055	0.5
Loa Loa (eye worm)	hypothetical protein	0.0607	0.1643	0.1643
Chlamydia trachomatis	glutamine binding protein	0.0058	0.0105	0.5
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0145	0.035	0.3871
Loa Loa (eye worm)	acetyltransferase	0.0148	0.0358	0.0358
Schistosoma mansoni	glutamate receptor kainate	0.0022	0.0007	0.0007
Echinococcus granulosus	acetylcholinesterase	0.359	1	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0148	0.0358	0.0358
Leishmania major	mitochondrial DNA polymerase beta	0.0307	0.0802	1
Echinococcus multilocularis	glutamate receptor 2	0.0034	0.0039	0.0039
Loa Loa (eye worm)	cytochrome P450 family protein	0.005	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0607	0.1643	0.1643
Loa Loa (eye worm)	carboxylesterase	0.0607	0.1643	0.1643
Onchocerca volvulus		0.0607	0.1643	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0021	0.0021
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0021	0.0021
Loa Loa (eye worm)	glutamate receptor 1	0.0022	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0019	0.0019
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0189	0.0474	0.0474
Schistosoma mansoni	lamin	0.0028	0.0021	0.0021
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.0117	0.0117
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.0117	0.008
Echinococcus multilocularis	geminin	0.0172	0.0425	0.0425
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.0117	0.008
Echinococcus multilocularis	acetylcholinesterase	0.359	1	1
Loa Loa (eye worm)	hypothetical protein	0.0607	0.1643	0.1643
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0607	0.1643	0.1643
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0021	0.0021
Echinococcus granulosus	acetylcholinesterase	0.359	1	1
Loa Loa (eye worm)	carboxylesterase	0.0607	0.1643	0.1643
Onchocerca volvulus		0.0607	0.1643	1
Schistosoma mansoni	glutamate receptor NMDA	0.0034	0.0039	0.0039
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0607	0.1643	0.1643
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0022	0.0007	0.0007
Schistosoma mansoni	lipoxygenase	0.0056	0.0101	0.0101
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0034	0.0039	0.0039
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.0065	0.0065
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0022	0.0007	0.0007
Loa Loa (eye worm)	acetylcholinesterase 1	0.359	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0058	0.0105	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0144	0.0346	0.0346
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0307	0.0802	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0607	0.1643	0.1643
Schistosoma mansoni	acetylcholinesterase	0.0607	0.1643	0.1643
Echinococcus multilocularis	nmda type glutamate receptor	0.008	0.0168	0.0168
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0034	0.0039	0.0039
Echinococcus multilocularis	carboxylesterase 5A	0.359	1	1
Onchocerca volvulus		0.0607	0.1643	1
Brugia malayi	hypothetical protein	0.0607	0.1643	0.1643
Echinococcus granulosus	BC026374 protein S09 family	0.0607	0.1643	0.1643

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	nM	Inhibition of [3H]-5''-(N-ethylcarbamoyl)-adenosine binding to adenosine A2 receptor in rat striatal membranes; Not determined	ChEMBL.	2754711
Ki (binding)	0 nM	Inhibition of [3H]-5''-(N-ethylcarbamoyl)-adenosine binding to adenosine A2 receptor in rat striatal membranes; Not determined	ChEMBL.	2754711
Ki (binding)	= 17 nM	Inhibition of 1 nM [3H]-N-6-(phenylisopropyl)adenosine binding to A1 receptors in rat cortical membranes	ChEMBL.	2754711
Ki (binding)	= 17 nM	Inhibition of 1 nM [3H]-N-6-(phenylisopropyl)adenosine binding to A1 receptors in rat cortical membranes	ChEMBL.	2754711
Ratio (binding)	0 nM	Inhibitory selectivity for A2 receptor in rat striatal membranes and A1 receptor in rat cortical membranes; Not determined	ChEMBL.	2754711

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: CHEMBL54391

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 80873