TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 561.669 | Formula: C32H39N3O6
H donors: 1 H acceptors: 3 LogP: 5.17 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C(C)(C)C)OCOC(=O)c1ccc(cc1)CN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2
InChi: 1S/C32H39N3O6/c1-32(2,3)31(38)41-21-40-30(37)24-11-9-23(10-12-24)20-34-16-13-22(14-17-34)19-33-28(36)27-25-7-4-5-8-26(25)35-15-6-18-39-29(27)35/h4-5,7-12,22H,6,13-21H2,1-3H3,(H,33,36)
InChiKey: DFKNWIKOHATLBP-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	5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Get druggable targets OG5_133042	All targets in OG5_133042

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	follicle stimulating hormone receptor	5-hydroxytryptamine (serotonin) receptor 4, G protein-coupled	388 aa	314 aa	23.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0759	0.04	0.4745
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1281	0.0733	0.976
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0714	0.0371	0.478
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0376	0.0156	0.1092
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1306	0.0749	0.8504
Giardia lamblia	GTOR	0.1306	0.0749	1
Trichomonas vaginalis	conserved hypothetical protein	0.0527	0.0252	0.2516
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0779	0.0413	0.4937
Entamoeba histolytica	protein kinase rad3, putative	0.0714	0.0371	0.4315
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0515	0.0244	0.2398
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0754	0.0397	0.4697
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1306	0.0749	0.1889
Entamoeba histolytica	hypothetical protein	0.0746	0.0392	0.462
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1286	0.0736	0.1853
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0376	0.0156	0.0201
Echinococcus granulosus	serine protein kinase ATM	0.0746	0.0392	0.0309
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0376	0.0156	0.1066
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1306	0.0749	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0714	0.0371	0.0289
Trichomonas vaginalis	conserved hypothetical protein	0.0449	0.0202	0.1767
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0265	0.0085	0.1092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1281	0.0733	0.976
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1281	0.0733	0.976
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0727	0.038	0.4885
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0527	0.0252	0.0168
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1265	0.0722	0.1813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1262	0.072	0.957
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1286	0.0736	0.9809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.0707	0.9379
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0812	0.0434	0.5255
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0515	0.0244	0.2398
Loa Loa (eye worm)	phosphatidylinositol 3	0.1306	0.0749	0.9634
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0481	0.0222	0.044
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0527	0.0252	0.0168
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0265	0.0085	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0515	0.0244	0.2398
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.5814	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1116	0.0627	0.8074
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0515	0.0244	0.0504
Onchocerca volvulus		0.0265	0.0085	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1262	0.072	0.957
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0376	0.0156	0.0241
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0746	0.0392	0.504
Loa Loa (eye worm)	phosphatidylinositol 3	0.1265	0.0722	0.9294
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1242	0.0707	0.1771
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1489	0.0866	0.0787
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1306	0.0749	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0851	0.0458	0.5623
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0297	0.0105	0.0058
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1262	0.072	0.957
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0792	0.0421	0.5188
Loa Loa (eye worm)	hypothetical protein	0.0727	0.038	0.4884
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1286	0.0736	0.9809
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1116	0.0627	0.8171
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0376	0.0156	0.1066
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0265	0.0085	0.1092
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0746	0.0392	0.462
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.0707	0.9379
Brugia malayi	FAT domain containing protein	0.0527	0.0252	0.3242
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0376	0.0156	0.1066
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1116	0.0627	0.1646
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1281	0.0733	1
Trypanosoma cruzi	hypothetical protein, conserved	0.5512	0.3431	1
Loa Loa (eye worm)	hypothetical protein	0.0389	0.0163	0.2104
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1262	0.072	0.957
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0515	0.0244	0.2039
Entamoeba histolytica	hypothetical protein	0.0977	0.0539	0.684
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1351	0.0777	0.8865
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0376	0.0156	0.2004
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1267	0.0723	0.9618
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0305	0.011	0.0382
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1306	0.0749	0.067
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0589	0.0291	0.3108
Loa Loa (eye worm)	hypothetical protein	0.0527	0.0252	0.3241
Loa Loa (eye worm)	hypothetical protein	0.0265	0.0085	0.1092
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1489	0.0866	0.0787
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0376	0.0156	0.1066
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0376	0.0156	0.0071
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1261	0.072	0.9569
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1306	0.0749	0.9637
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0376	0.0156	0.1066
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0376	0.0156	0.0201
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1261	0.072	0.9569
Trichomonas vaginalis	conserved hypothetical protein	0.0792	0.0421	0.5063
Echinococcus multilocularis	serine protein kinase ATM	0.0746	0.0392	0.0309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0449	0.0202	0.1767
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0376	0.0156	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1281	0.0733	0.976
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1306	0.0749	0.1889
Loa Loa (eye worm)	phosphatidylinositol 3	0.0265	0.0085	0.1092
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0903	0.0492	0.613
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0977	0.0539	0.684
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0297	0.0105	0.009
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1306	0.0749	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1281	0.0733	0.976
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0727	0.038	0.0297
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1489	0.0866	1
Loa Loa (eye worm)	hypothetical protein	0.0481	0.0222	0.2862
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0265	0.0085	0.003
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0376	0.0156	0.1092
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0376	0.0156	0.0907
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0754	0.0397	0.4697
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.0749	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0714	0.0371	0.367
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0376	0.0156	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0837	0.045	0.5493
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0515	0.0244	0.2398
Loa Loa (eye worm)	hypothetical protein	0.0714	0.0371	0.4778
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0515	0.0244	0.3141
Loa Loa (eye worm)	phosphatidylinositol 3	0.025	0.0075	0.0964
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1281	0.0733	0.976
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1351	0.0777	0.2092
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0265	0.0085	0.003
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0727	0.038	0.0297
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1306	0.0749	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1281	0.0733	0.976
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1242	0.0707	0.9379
Loa Loa (eye worm)	hypothetical protein	0.0792	0.0421	0.5417
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1261	0.072	0.9569
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0765	0.0403	0.4798
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0404	0.0173	0.1331
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0285	0.0098	0.019
Leishmania major	hypothetical protein, conserved	0.5778	0.36	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0376	0.0156	0.0071
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1265	0.0722	0.9602
Schistosoma mansoni	hypothetical protein	0.0527	0.0252	0.2139
Loa Loa (eye worm)	phosphatidylinositol 3	0.0265	0.0085	0.1092
Toxoplasma gondii	FATC domain-containing protein	0.0746	0.0392	0.4733
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0376	0.0156	0.0907
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1116	0.0627	0.1646
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.0707	0.9379
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0265	0.0085	0.003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0738	0.0386	0.4538
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1351	0.0777	0.0698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1242	0.0707	0.9379
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0376	0.0156	0.1066
Onchocerca volvulus		0.0265	0.0085	0.5
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0376	0.0156	0.0241
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0376	0.0156	0.0071
Echinococcus multilocularis	Zinc finger, PHD finger	0.0376	0.0156	0.0071
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1306	0.0749	0.2008
Loa Loa (eye worm)	phosphatidylinositol 3	0.0265	0.0085	0.1092
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1265	0.0722	0.9602
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0376	0.0156	0.2003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.0749	1
Mycobacterium leprae	conserved hypothetical protein	0.0265	0.0085	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0746	0.0392	0.462
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1286	0.0736	0.9809
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0265	0.0085	0.003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1286	0.0736	0.9809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1267	0.0723	0.9618
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1286	0.0736	0.981
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.0749	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1351	0.0777	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1116	0.0627	0.8171
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0903	0.0492	0.613
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0714	0.0371	0.0289
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0738	0.0386	0.4538
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0265	0.0085	0.1092
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0714	0.0371	0.0883
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0265	0.0085	0.1092
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0515	0.0244	0.2398
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0515	0.0244	0.2398
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0374	0.0154	0.1982
Loa Loa (eye worm)	phosphatidylinositol 3	0.1351	0.0777	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1351	0.0777	0.2092
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1351	0.0777	0.0698
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1116	0.0627	0.8171
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0746	0.0392	0.0944
Loa Loa (eye worm)	phosphatidylinositol 3	0.0265	0.0085	0.1092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0714	0.0371	0.4315
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1116	0.0627	0.8171
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1306	0.0749	0.067
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0746	0.0392	0.3929
Trypanosoma cruzi	target of rapamycin kinase 3	0.1286	0.0736	0.197
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1286	0.0736	0.9809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0754	0.0397	0.4697
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1306	0.0749	0.2008

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 9.47	Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting	ChEMBL.	21075638
pKb (functional)	= 9.07	Antagonistic activity at human 5HT4 receptor expressed in HEK293 cells assessed as inhibition of 5-HT stimulated ADCY activity after 20 mins	ChEMBL.	21075638

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: CHEMBL1632168

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 1464768