TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 541.679 | Formula: C30H43N3O6
H donors: 1 H acceptors: 3 LogP: 4.71 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: O=C(OCOC(=O)C(C)(C)C)CCCCCN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2
InChi: 1S/C30H43N3O6/c1-30(2,3)29(36)39-21-38-25(34)12-5-4-8-15-32-17-13-22(14-18-32)20-31-27(35)26-23-10-6-7-11-24(23)33-16-9-19-37-28(26)33/h6-7,10-11,22H,4-5,8-9,12-21H2,1-3H3,(H,31,35)
InChiKey: OWBBNQRRUQTBQD-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	phosphatidylinositol 3-kinase class, putative	0.0358	0.0198	0.136
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0664	0.0399	0.4637
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0358	0.0198	0.2657
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1165	0.073	0.9801
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	0.0715	0.9756
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1132	0.0708	0.9647
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.0721	0.9864
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	0.0715	0.9756
Trichomonas vaginalis	conserved hypothetical protein	0.0718	0.0435	0.5209
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.5227	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0433	0.0247	0.216
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0358	0.0198	0.0571
Onchocerca volvulus		0.0231	0.0114	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0646	0.0387	0.1117
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	0.0715	0.9756
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0288	0.0151	0.0613
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0231	0.0114	0.1532
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0414	0.0235	0.1963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	0.0715	0.9756
Loa Loa (eye worm)	cytochrome P450 family protein	0.0123	0.0043	0.0584
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	0.0715	0.9756
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0664	0.0399	0.4637
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1187	0.0744	0.2148
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0854	0.0525	0.0415
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0241	0.0121	0.0108
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1165	0.073	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0664	0.0399	0.4637
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0288	0.0151	0.0437
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0466	0.0269	0.0157
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0723	0.9891
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1165	0.073	0.0623
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0662	0.0398	0.4503
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0556	0.0328	0.3478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.0721	0.9864
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0662	0.0398	0.5346
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0358	0.0198	0.136
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0486	0.0282	0.017
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1165	0.073	1
Loa Loa (eye worm)	hypothetical protein	0.0198	0.0092	0.1261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0662	0.0398	0.4612
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0231	0.0114	0.0329
Loa Loa (eye worm)	phosphatidylinositol 3	0.0231	0.0114	0.1564
Schistosoma mansoni	hypothetical protein	0.0486	0.0282	0.2668
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.073	1
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0288	0.0151	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.0721	0.9864
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0657	0.0395	0.4566
Loa Loa (eye worm)	hypothetical protein	0.0646	0.0387	0.5308
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0251	0.0127	0.1746
Loa Loa (eye worm)	phosphatidylinositol 3	0.1144	0.0716	0.9809
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0466	0.0269	0.0157
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0594	0.0353	0.3881
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0358	0.0198	0.2711
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1152	0.0721	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0231	0.0114	0.1564
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0485	0.0282	0.2723
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0231	0.0114	0.1564
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0431	0.0246	0.0708
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0288	0.0151	0.0418
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1144	0.0716	0.9774
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0247	0.0125	0.0345
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1165	0.073	0.0623
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1165	0.073	0.9765
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0288	0.0151	0.0591
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0288	0.0151	0.2033
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1187	0.0744	0.0638
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0288	0.0151	0.0038
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1132	0.0708	0.9703
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0288	0.0151	0.0605
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0358	0.0198	0.136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0716	0.9783
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0288	0.0151	0.0605
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1165	0.073	0.2016
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0662	0.0398	0.1148
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1132	0.0708	0.9647
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0664	0.0399	0.4637
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.0721	0.9864
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0646	0.0387	0.4439
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0723	0.9891
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0288	0.0151	0.0437
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0231	0.0114	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1187	0.0744	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0358	0.0198	0.136
Trypanosoma brucei	phosphatidylinositol 3-kinase catalytic subunit, putative	0.0231	0.0114	0.1564
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0666	0.0401	0.4656
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0231	0.0114	0.0329
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0664	0.0399	0.1152
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1132	0.0708	0.9647
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0466	0.0269	0.3615
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0288	0.0151	0.0605
Mycobacterium leprae	conserved hypothetical protein	0.0231	0.0114	0.5
Entamoeba histolytica	hypothetical protein	0.0594	0.0353	0.3881
Loa Loa (eye worm)	hypothetical protein	0.0718	0.0435	0.5958
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.0721	0.9864
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0646	0.0387	0.4334
Trichomonas vaginalis	PIKK family atypical protein kinase	0.074	0.045	0.5453
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0288	0.0151	0.0418
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.0721	0.9864
Trypanosoma cruzi	hypothetical protein, conserved	0.5316	0.3466	1
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0288	0.0151	0.0038
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1187	0.0744	0.0638
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0666	0.0401	0.4656
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1132	0.0708	0.9647
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0358	0.0198	0.1328
Leishmania major	hypothetical protein, conserved	0.5547	0.3619	1
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0288	0.0151	0.0605
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0231	0.0114	0.0329
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0302	0.0161	0.0755
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0854	0.0525	0.6516
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0679	0.0409	0.4791
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0288	0.0151	0.0591
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0646	0.0387	0.5203
Loa Loa (eye worm)	hypothetical protein	0.0466	0.0269	0.3689
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	0.0715	0.9756
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0231	0.0114	0.1532
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0231	0.0114	0.1564
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0854	0.0525	0.0415
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1165	0.073	0.2105
Leishmania major	phosphatidylinositol kinase, putative	0.0231	0.0114	0.0315
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0288	0.0151	0.0605
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0646	0.0387	0.0276
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0556	0.0328	0.3478
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0288	0.0151	0.2074
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0288	0.0151	0.0038
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0723	0.9891
Entamoeba histolytica	hypothetical protein	0.0662	0.0398	0.4612
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.0235	0.1963
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0396	0.0223	0.1763
Loa Loa (eye worm)	hypothetical protein	0.0486	0.0282	0.3869
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0664	0.0399	0.5366
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0646	0.0387	0.0276
Brugia malayi	Cytochrome P450 family protein	0.0123	0.0043	0.0572
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1145	0.0716	0.9783
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0058	0	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1165	0.073	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1187	0.0744	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1144	0.0716	0.9809
Loa Loa (eye worm)	phosphatidylinositol 3	0.0231	0.0114	0.1564
Leishmania major	phosphatidylinositol 4-kinase, putative	0.0231	0.0114	0.0315
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0664	0.0399	0.1152
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0662	0.0398	0.5454
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1132	0.0708	0.1956
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0127	0.0045	0.0131
Loa Loa (eye worm)	phosphatidylinositol 3	0.0784	0.0478	0.6556
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.073	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1165	0.073	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0231	0.0114	0.1564
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0247	0.0125	0.036
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0358	0.0198	0.136
Loa Loa (eye worm)	hypothetical protein	0.0431	0.0246	0.3365
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0486	0.0282	0.017
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0231	0.0114	0.1532
Loa Loa (eye worm)	phosphatidylinositol 3	0.0127	0.0045	0.0622
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0668	0.0402	0.4683
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0718	0.0435	0.528
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1187	0.0744	0.2148
Echinococcus multilocularis	serine protein kinase ATM	0.0662	0.0398	0.0287
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1155	0.0723	0.1998
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0723	0.9891
Toxoplasma gondii	FATC domain-containing protein	0.0662	0.0398	0.4675
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0657	0.0395	0.4566
Giardia lamblia	GTOR	0.1165	0.073	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1155	0.0723	0.9891
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0288	0.0151	0.2074
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0114	0.1564
Loa Loa (eye worm)	phosphatidylinositol 3	0.1165	0.073	1
Leishmania major	hypothetical protein, unknown function	0.0231	0.0114	0.0315
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1165	0.073	0.2016
Echinococcus granulosus	serine protein kinase ATM	0.0662	0.0398	0.0287
Echinococcus multilocularis	Zinc finger, PHD finger	0.0288	0.0151	0.0038
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1142	0.0715	0.9756
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0288	0.0151	0.0613
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0288	0.0151	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.019	0.0087	0.1169
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1155	0.0723	0.9909
Trypanosoma cruzi	target of rapamycin kinase 3	0.1155	0.0723	0.2086
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1152	0.0721	0.9864
Onchocerca volvulus		0.0231	0.0114	0.5
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1144	0.0716	0.1978
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1165	0.073	0.2105
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1165	0.073	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0728	0.0441	0.6049
Brugia malayi	FAT domain containing protein	0.0486	0.0282	0.3792
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0231	0.0114	0.0329
Entamoeba histolytica	protein kinase rad3, putative	0.0646	0.0387	0.4439
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0666	0.0401	0.4656
Trichomonas vaginalis	conserved hypothetical protein	0.0486	0.0282	0.2732

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 10.19	Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting	ChEMBL.	21075638
pKb (functional)	= 9.83	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: CHEMBL1632169

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 1464769