TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 640.855 | Formula: C39H52N4O4
H donors: 2 H acceptors: 2 LogP: 6.01 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1c(ccc2c1cccc2)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccccc1)CCCN1CCN(CC1)CC1CCOCC1
InChi: 1S/C39H52N4O4/c1-46-36-34-14-6-5-12-32(34)15-16-35(36)37(44)41-39(19-7-8-20-39)38(45)40-33(28-30-10-3-2-4-11-30)13-9-21-42-22-24-43(25-23-42)29-31-17-26-47-27-18-31/h2-6,10-12,14-16,31,33H,7-9,13,17-29H2,1H3,(H,40,45)(H,41,44)/t33-/m1/s1
InChiKey: OTLFJNPFYBOAPG-MGBGTMOVSA-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	tachykinin receptor 2	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	voltage and ligand gated potassium channel, putative	0.0034	0.0014	0.5
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.1672	0.9395	0.9369
Plasmodium falciparum	long chain fatty acid elongation enzyme, putative	0.0921	0.5093	0.5206
Schistosoma mansoni	fatty acid acyl transferase-related	0.0235	0.1162	0.112
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	0.0106	0.0421	0.0395
Toxoplasma gondii	IMP dehydrogenas	0.1778	1	1
Schistosoma mansoni	protein kinase subunit gamma	0.0106	0.0421	0.0376
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.1778	1	1
Trypanosoma brucei	Fatty acid elongase	0.0219	0.1074	0.0681
Brugia malayi	fatty acid elongation protein 3	0.0219	0.1074	0.1049
Echinococcus multilocularis	elongation of very long chain fatty acids	0.0235	0.1162	0.1137
Giardia lamblia	Manganese-dependent inorganic pyrophosphatase, putative	0.0106	0.0421	0.5
Brugia malayi	chloride channel protein 7	0.0106	0.0421	0.0395
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.1778	1	1
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0921	0.5093	0.5093
Leishmania major	fatty acid elongase, putative	0.0235	0.1162	0.0773
Treponema pallidum	hemolysin (tlyC)	0.0106	0.0421	0.5
Loa Loa (eye worm)	ELO-9 protein	0.0219	0.1074	0.1074
Echinococcus multilocularis	H(+):Cl() exchange transporter 4	0.0106	0.0421	0.0395
Schistosoma mansoni	chloride channel protein	0.0106	0.0421	0.0376
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0739	0.4049	0.4032
Plasmodium falciparum	long chain polyunsaturated fatty acid elongation enzyme, putative	0.0235	0.1162	0.0825
Chlamydia trachomatis	CBS domain-containing protein	0.0106	0.0421	0.5
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.1778	1	1
Brugia malayi	GNS1/SUR4 family protein	0.1679	0.9434	0.9432
Brugia malayi	CBS domain containing protein	0.0106	0.0421	0.0395
Leishmania major	inosine-5-monophosphate dehydrogenase	0.1778	1	1
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.1672	0.9395	1
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0933	0.5163	0.4951
Schistosoma mansoni	AMP-activated protein kinase gamma regulatory subunit	0.0106	0.0421	0.0376
Schistosoma mansoni	AMP-activated protein kinase gamma regulatory subunit	0.0106	0.0421	0.0376
Echinococcus multilocularis	H(+):Cl() exchange transporter 7	0.0106	0.0421	0.0395
Schistosoma mansoni	elongation of fatty acids protein 1	0.0235	0.1162	0.112
Leishmania major	fatty acid elongase, putative	0.0921	0.5093	0.4877
Brugia malayi	fatty acid elongation protein 3	0.0219	0.1074	0.1049
Loa Loa (eye worm)	GMP reductase	0.0739	0.4049	0.4049
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.1778	1	1
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Echinococcus multilocularis	elongation of very long chain fatty acids	0.0219	0.1074	0.1049
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0421	0.0421
Treponema pallidum	Mg2+ transport protein (mgtE)	0.0106	0.0421	0.5
Loa Loa (eye worm)	GNS1/SUR4 family protein	0.1679	0.9434	0.9434
Trypanosoma cruzi	fatty acid elongase, putative	0.0219	0.1074	0.0681
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0933	0.5163	0.4951
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.0014	0.5
Loa Loa (eye worm)	IMP dehydrogenase 1	0.1778	1	1
Loa Loa (eye worm)	hypothetical protein	0.0219	0.1074	0.1074
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.1778	1	1
Trypanosoma brucei	Fatty acid elongase	0.0219	0.1074	0.0681
Brugia malayi	CLC chloride channel protein	0.0106	0.0421	0.0395
Toxoplasma gondii	integral membrane protein, GNS1/SUR4 family protein, putative	0.0921	0.5093	0.4877
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0421	0.0421
Onchocerca volvulus	Elongation of very long chain fatty acids protein homolog	0.0219	0.1074	0.1798
Leishmania major	guanosine monophosphate reductase	0.1778	1	1
Trypanosoma brucei	elongation of very long chain fatty acids protein, putative	0.0235	0.1162	0.0773
Echinococcus multilocularis	H(+):Cl() exchange transporter 3	0.0106	0.0421	0.0395
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.1778	1	1
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0844	0.4653	0.4418
Trypanosoma brucei	Long chain fatty acyl elongase	0.0235	0.1162	0.0773
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0219	0.1074	0.1074
Brugia malayi	fatty acid elongation protein 3	0.0219	0.1074	0.1049
Echinococcus granulosus	H:Cl exchange transporter 7	0.0106	0.0421	0.0395
Plasmodium vivax	GNS1/SUR4 domain containing protein	0.0921	0.5093	0.483
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.1778	1	1
Leishmania major	long chain polyunsaturated fatty acid elongation enzyme-like protein	0.0235	0.1162	0.0773
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0739	0.4049	0.4032
Giardia lamblia	Hypothetical protein	0.0106	0.0421	0.5
Schistosoma mansoni	chloride channel protein	0.0106	0.0421	0.0376
Trypanosoma cruzi	fatty acid elongase, putative	0.0219	0.1074	0.0681
Loa Loa (eye worm)	loechrig isoform VII	0.0106	0.0421	0.0421
Toxoplasma gondii	fatty acid elongase	0.0235	0.1162	0.0773
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.1778	1	1
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0844	0.4653	0.4418
Trypanosoma cruzi	GMP reductase	0.1778	1	1
Trypanosoma brucei	Fatty acid elongase	0.0921	0.5093	0.4877
Schistosoma mansoni	elongation of fatty acids protein 1	0.0219	0.1074	0.1031
Trypanosoma cruzi	fatty acid elongase, putative	0.0921	0.5093	0.4877
Schistosoma mansoni	elongation of fatty acids protein 1	0.0235	0.1162	0.112
Onchocerca volvulus		0.0219	0.1074	0.1798
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Schistosoma mansoni	elongation of fatty acids protein 1	0.0219	0.1074	0.1031
Brugia malayi	ancient conserved domain protein 2	0.0106	0.0421	0.0395
Giardia lamblia	Manganese-dependent inorganic pyrophosphatase, putative	0.0106	0.0421	0.5
Trypanosoma cruzi	fatty acid elongase, putative	0.0235	0.1162	0.0773
Plasmodium vivax	long chain polyunsaturated fatty acid elongation enzyme, putative	0.0235	0.1162	0.0106
Echinococcus granulosus	H:Cl exchange transporter 3	0.0106	0.0421	0.0395
Loa Loa (eye worm)	chloride channel 3	0.0106	0.0421	0.0421
Brugia malayi	Hypothetical 34.1 kDa protein C40H1.4 in chromosome III	0.0219	0.1074	0.1049
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0219	0.1074	0.1074
Trypanosoma cruzi	GMP reductase	0.1778	1	1
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Leishmania major	fatty acid elongase, putative	0.0921	0.5093	0.4877
Giardia lamblia	5-AMP-activated protein kinase, gamma-1 subunit	0.0106	0.0421	0.5
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0219	0.1074	0.1074
Brugia malayi	GNS1/SUR4 family protein	0.0921	0.5093	0.508
Echinococcus granulosus	SNF4:AMP activated protein kinase gamma subunit	0.0106	0.0421	0.0395
Leishmania major	fatty acid elongase, putative	0.0921	0.5093	0.4877
Chlamydia trachomatis	GutQ/KpsF family sugar-phosphate isomerase	0.0106	0.0421	0.5
Chlamydia trachomatis	Mg++ transporter	0.0106	0.0421	0.5
Echinococcus granulosus	elongation of very long chain fatty acids	0.0219	0.1074	0.1049
Brugia malayi	GMP reductase	0.0739	0.4049	0.4032
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.1778	1	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0421	0.0421
Loa Loa (eye worm)	GNS1/SUR4 family protein	0.0921	0.5093	0.5093
Loa Loa (eye worm)	chloride channel protein 7	0.0106	0.0421	0.0421
Echinococcus granulosus	5' AMP activated protein kinase subunit gamma	0.0106	0.0421	0.0395
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.1672	0.9395	1
Trypanosoma cruzi	fatty acid elongase, putative	0.0235	0.1162	0.0773
Brugia malayi	Voltage gated chloride channel family protein	0.0106	0.0421	0.0395
Echinococcus granulosus	elongation of very long chain fatty acids	0.0235	0.1162	0.1137
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Plasmodium falciparum	fatty acid elongation protein, GNS1/SUR4 family, putative	0.0921	0.5093	0.5206
Brugia malayi	loechrig isoform VII	0.0106	0.0421	0.0395
Trypanosoma cruzi	fatty acid elongase, putative	0.0219	0.1074	0.0681
Toxoplasma gondii	GNS1/SUR4 family protein	0.0921	0.5093	0.4877
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0028	0.0028
Onchocerca volvulus	Elongation of very long chain fatty acids protein homolog	0.0219	0.1074	0.1798
Trypanosoma cruzi	fatty acid elongase, putative	0.0921	0.5093	0.4877
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.1778	1	1
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Leishmania major	fatty acid elongase, putative	0.0219	0.1074	0.0681
Trypanosoma cruzi	fatty acid elongase, putative	0.0921	0.5093	0.4877
Trypanosoma brucei	GMP reductase	0.1778	1	1
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.1778	1	1
Onchocerca volvulus		0.0219	0.1074	0.1798
Brugia malayi	Fatty acid elongation protein 3	0.0921	0.5093	0.508
Echinococcus granulosus	AMP activated protein kinase gamma regulatory	0.0106	0.0421	0.0395
Trypanosoma cruzi	fatty acid elongase, putative	0.0921	0.5093	0.4877
Brugia malayi	ancient conserved domain protein 4	0.0106	0.0421	0.0395
Onchocerca volvulus	Elongation of very long chain fatty acids protein 5 homolog	0.0219	0.1074	0.1798
Schistosoma mansoni	AMP-activated protein kinase gamma regulatory subunit	0.0106	0.0421	0.0376
Echinococcus multilocularis	SNF4:AMP activated protein kinase gamma subunit	0.0106	0.0421	0.0395
Brugia malayi	fatty acid elongation protein 3	0.0219	0.1074	0.1049
Trypanosoma cruzi	fatty acid elongase, putative	0.0219	0.1074	0.0681
Onchocerca volvulus	Putative GMP reductase	0.0739	0.4049	1
Echinococcus granulosus	H:Cl exchange transporter 4	0.0106	0.0421	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0421	0.0421
Schistosoma mansoni	chloride channel protein	0.0106	0.0421	0.0376

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.35	Displacement of [125I]neurokinin A from human NK2 receptor after 30 mins	ChEMBL.	21320781
permeability (ADMET)	= 11.7 10'-6 cm/s	Permeability across apical to basolateral side in human Caco2 cells at 100 uM	ChEMBL.	21320781

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: CHEMBL1683154

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 1502533