TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.457 | Formula: C21H27N3O4
H donors: 2 H acceptors: 3 LogP: -0.35 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2
InChi: 1S/C21H27N3O4/c25-18(26)8-12-23-10-6-15(7-11-23)14-22-20(27)19-16-4-1-2-5-17(16)24-9-3-13-28-21(19)24/h1-2,4-5,15H,3,6-14H2,(H,22,27)(H,25,26)
InChiKey: RLJUUWQXPYKPSF-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
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0386	0.0156	0.2007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1311	0.0723	0.9627
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1351	0.0748	0.0667
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0314	0.0111	0.0373
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0601	0.0288	0.304
Loa Loa (eye worm)	hypothetical protein	0.0546	0.0254	0.3333
Loa Loa (eye worm)	hypothetical protein	0.0274	0.0087	0.1138
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1513	0.0847	0.0767
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0386	0.0156	0.1043
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0386	0.0156	0.007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.072	0.9579
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1351	0.0748	0.9646
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0386	0.0156	0.0196
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0386	0.0156	0.1043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.072	0.9579
Trichomonas vaginalis	conserved hypothetical protein	0.082	0.0422	0.5071
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1351	0.0748	0.1881
Echinococcus multilocularis	serine protein kinase ATM	0.0771	0.0392	0.0308
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0386	0.0156	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1326	0.0732	0.9766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0465	0.0204	0.1777
Loa Loa (eye worm)	phosphatidylinositol 3	0.0274	0.0087	0.1138
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.092	0.0483	0.5996
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0306	0.0106	0.0098
Entamoeba histolytica	hypothetical protein	0.0995	0.0529	0.6691
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0742	0.0374	0.029
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1351	0.0748	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1326	0.0732	0.9766
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1513	0.0847	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0274	0.0087	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0497	0.0224	0.2941
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0386	0.0156	0.1068
Loa Loa (eye worm)	hypothetical protein	0.0742	0.0374	0.491
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1135	0.0615	0.7993
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1331	0.0735	0.9813
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0274	0.0087	0.1117
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0386	0.0156	0.1043
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0771	0.0392	0.4619
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1285	0.0708	0.1767
Brugia malayi	FAT domain containing protein	0.0546	0.0254	0.3272
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0386	0.0156	0.1043
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1135	0.0615	0.1612
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1326	0.0732	1
Trypanosoma cruzi	hypothetical protein, conserved	0.5724	0.3433	1
Loa Loa (eye worm)	hypothetical protein	0.0393	0.016	0.2099
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0527	0.0242	0.2039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.072	0.9579
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0995	0.0529	0.6691
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1396	0.0775	0.9054
Loa Loa (eye worm)	phosphatidylinositol 3	0.1309	0.0722	0.9487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.072	0.9579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1285	0.0708	0.9392
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1331	0.0735	0.9813
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.084	0.0434	0.5258
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0527	0.0242	0.2345
Loa Loa (eye worm)	phosphatidylinositol 3	0.1351	0.0748	0.9825
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0497	0.0224	0.0448
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0546	0.0254	0.0169
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0274	0.0087	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0527	0.0242	0.2345
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.642	1	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1135	0.0615	0.7993
Onchocerca volvulus		0.0274	0.0087	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0527	0.0242	0.0501
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.072	0.9579
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0386	0.0156	0.0244
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0771	0.0392	0.5057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1309	0.0722	0.9611
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1285	0.0708	0.9392
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1513	0.0847	0.0767
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0865	0.045	0.5491
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1351	0.0748	1
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0306	0.0106	0.0056
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.072	0.9579
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.082	0.0422	0.5192
Trichomonas vaginalis	PIKK family atypical protein kinase	0.078	0.0397	0.4695
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0739	0.0372	0.4803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1326	0.0732	0.9766
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0386	0.0156	0.1068
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1351	0.0748	0.8693
Trichomonas vaginalis	conserved hypothetical protein	0.0546	0.0254	0.2527
Giardia lamblia	GTOR	0.1351	0.0748	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0805	0.0413	0.4929
Entamoeba histolytica	protein kinase rad3, putative	0.0739	0.0372	0.4321
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0527	0.0242	0.2345
Trichomonas vaginalis	PIKK family atypical protein kinase	0.078	0.0397	0.4695
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1351	0.0748	0.1881
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1331	0.0736	0.1846
Entamoeba histolytica	hypothetical protein	0.0771	0.0392	0.4619
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0386	0.0156	0.0196
Echinococcus granulosus	serine protein kinase ATM	0.0771	0.0392	0.0308
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0386	0.0156	0.1043
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1351	0.0748	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0739	0.0372	0.0288
Trichomonas vaginalis	conserved hypothetical protein	0.0465	0.0204	0.1777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1326	0.0732	0.9766
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0274	0.0087	0.1117
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1326	0.0732	0.9766
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0546	0.0254	0.0169
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0742	0.0374	0.4821
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0274	0.0087	0.1138
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0527	0.0242	0.2345
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0527	0.0242	0.2345
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0378	0.015	0.1941
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1396	0.0775	0.2089
Loa Loa (eye worm)	phosphatidylinositol 3	0.1373	0.0761	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1396	0.0775	0.0695
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1135	0.0615	0.7993
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0771	0.0392	0.0948
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0739	0.0372	0.4321
Loa Loa (eye worm)	phosphatidylinositol 3	0.0274	0.0087	0.1138
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1135	0.0615	0.7993
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1351	0.0748	0.0667
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0771	0.0392	0.4016
Trypanosoma cruzi	target of rapamycin kinase 3	0.1331	0.0736	0.1971
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1331	0.0735	0.9813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.078	0.0397	0.4695
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1351	0.0748	0.2007
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0386	0.0156	0.007
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0386	0.0156	0.0244
Loa Loa (eye worm)	phosphatidylinositol 3	0.0274	0.0087	0.1138
Echinococcus multilocularis	Zinc finger, PHD finger	0.0386	0.0156	0.007
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1351	0.0748	0.2007
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1309	0.0722	0.1808
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0386	0.0156	0.2044
Mycobacterium leprae	conserved hypothetical protein	0.0274	0.0087	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0771	0.0392	0.4619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1351	0.0748	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0274	0.0087	0.0039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1331	0.0735	0.9813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1331	0.0735	0.9813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1311	0.0723	0.9627
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1331	0.0736	0.9814
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1351	0.0748	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1396	0.0775	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1135	0.0615	0.7934
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0739	0.0372	0.0288
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.092	0.0483	0.5996
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0763	0.0387	0.454
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0274	0.0087	0.1117
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0739	0.0372	0.089
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0294	0.0099	0.0186
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0414	0.0173	0.1302
Leishmania major	hypothetical protein, conserved	0.5998	0.3601	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0386	0.0156	0.007
Schistosoma mansoni	hypothetical protein	0.0546	0.0254	0.2196
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1309	0.0722	0.9611
Loa Loa (eye worm)	phosphatidylinositol 3	0.0274	0.0087	0.1138
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0386	0.0156	0.0907
Toxoplasma gondii	FATC domain-containing protein	0.0771	0.0392	0.473
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1285	0.0708	0.9392
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1135	0.0615	0.1612
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0274	0.0087	0.0039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0763	0.0387	0.454
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1396	0.0775	0.0695
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1285	0.0708	0.9392
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0386	0.0156	0.1043
Onchocerca volvulus		0.0274	0.0087	0.5
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0386	0.0156	0.0907
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0779	0.0397	0.4694
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1351	0.0748	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0739	0.0372	0.3757
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0386	0.0156	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0861	0.0447	0.5449
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0527	0.0242	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0739	0.0372	0.4892
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0527	0.0242	0.3117
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1326	0.0732	0.9766
Loa Loa (eye worm)	phosphatidylinositol 3	0.0253	0.0073	0.0965
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1396	0.0775	0.2089
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0274	0.0087	0.0039
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0742	0.0374	0.029
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1326	0.0732	0.9766
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1351	0.0748	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1285	0.0708	0.9392
Loa Loa (eye worm)	hypothetical protein	0.082	0.0422	0.5543
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1306	0.072	0.9579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0785	0.04	0.4742

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.95	Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting	ChEMBL.	21075638
pKb (functional)	= 8.08	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: CHEMBL1632171

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 1464771