TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.483 | Formula: C22H29N3O4
H donors: 2 H acceptors: 3 LogP: 0 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCCN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2
InChi: 1S/C22H29N3O4/c26-19(27)7-3-10-24-12-8-16(9-13-24)15-23-21(28)20-17-5-1-2-6-18(17)25-11-4-14-29-22(20)25/h1-2,5-6,16H,3-4,7-15H2,(H,23,28)(H,26,27)
InChiKey: IAPWTUAPWADMCH-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
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0761	0.0376	0.3884
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1365	0.0733	0.9773
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.139	0.0748	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0252	0.0073	0.0981
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1365	0.0733	0.9773
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1434	0.0775	0.069
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0281	0.0091	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0845	0.0425	0.5679
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1344	0.0722	0.9592
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0807	0.0402	0.4738
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1324	0.071	0.9411
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0761	0.0376	0.0287
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0393	0.0157	0.0189
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0393	0.0157	0.1011
Loa Loa (eye worm)	phosphatidylinositol 3	0.1377	0.0741	0.99
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0793	0.0395	0.4619
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0533	0.024	0.0496
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0761	0.0376	0.0899
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0533	0.024	0.2273
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0865	0.0437	0.5262
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0281	0.0091	0.0052
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1434	0.0775	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1324	0.071	0.1761
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0393	0.0157	0.1011
Onchocerca volvulus		0.0281	0.0091	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0785	0.039	0.4542
Leishmania major	hypothetical protein, conserved	0.6203	0.3604	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0393	0.0157	0.0067
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0301	0.0103	0.0181
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0421	0.0174	0.1262
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0793	0.0395	0.5092
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0393	0.0157	0.1011
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.114	0.06	0.7746
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1324	0.071	0.9411
Loa Loa (eye worm)	phosphatidylinositol 3	0.0281	0.0091	0.1215
Loa Loa (eye worm)	phosphatidylinositol 3	0.1348	0.0724	0.9668
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0563	0.0258	0.0169
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.139	0.0748	0.9658
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1434	0.0775	0.069
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.114	0.06	0.1566
Loa Loa (eye worm)	hypothetical protein	0.0748	0.0368	0.4912
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0761	0.0376	0.433
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0925	0.0473	0.5811
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0281	0.0091	0.1174
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0785	0.039	0.4542
Loa Loa (eye worm)	phosphatidylinositol 3	0.0281	0.0091	0.1215
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0393	0.0157	0.2103
Trichomonas vaginalis	PIKK family atypical protein kinase	0.139	0.0748	1
Echinococcus multilocularis	Zinc finger, PHD finger	0.0393	0.0157	0.0067
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1348	0.0724	0.1801
Giardia lamblia	GTOR	0.139	0.0748	1
Echinococcus granulosus	serine protein kinase ATM	0.0793	0.0395	0.0306
Mycobacterium leprae	conserved hypothetical protein	0.0281	0.0091	0.5
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0393	0.0157	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0393	0.0157	0.1034
Trichomonas vaginalis	PIKK family atypical protein kinase	0.137	0.0736	0.9819
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0281	0.0091	0.0052
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.137	0.0737	0.9819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.137	0.0736	0.9819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.135	0.0725	0.9638
Trichomonas vaginalis	PIKK family atypical protein kinase	0.137	0.0736	0.9819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.137	0.0736	0.9819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0801	0.0399	0.4692
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0793	0.0395	0.0955
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.139	0.0748	0.897
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.139	0.0748	0.2007
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1434	0.0775	0.2086
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.139	0.0748	0.0664
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0281	0.0091	0.1215
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0533	0.024	0.2273
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0377	0.0148	0.1905
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0533	0.024	0.3102
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0748	0.0368	0.0279
Loa Loa (eye worm)	phosphatidylinositol 3	0.0281	0.0091	0.1215
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.114	0.06	0.7746
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1434	0.0775	0.9331
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.114	0.06	0.7746
Echinococcus multilocularis	serine protein kinase ATM	0.0793	0.0395	0.0306
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.139	0.0748	0.1872
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0748	0.0368	0.0279
Entamoeba histolytica	hypothetical protein	0.0793	0.0395	0.4619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.137	0.0736	0.9819
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0393	0.0157	1
Loa Loa (eye worm)	hypothetical protein	0.0392	0.0157	0.2092
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0793	0.0395	0.4143
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1365	0.0733	0.9773
Brugia malayi	FAT domain containing protein	0.0563	0.0258	0.333
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0761	0.0376	0.4848
Trichomonas vaginalis	conserved hypothetical protein	0.048	0.0209	0.1791
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1365	0.0733	0.9773
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0281	0.0091	0.1174
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0393	0.0157	0.025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.139	0.0748	1
Schistosoma mansoni	hypothetical protein	0.0563	0.0258	0.228
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.139	0.0748	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0801	0.0399	0.4692
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1365	0.0733	0.9773
Entamoeba histolytica	protein kinase rad3, putative	0.0761	0.0376	0.433
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0748	0.0368	0.4744
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0533	0.024	0.2273
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0801	0.0399	0.4692
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.139	0.0748	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0827	0.0414	0.4919
Toxoplasma gondii	FATC domain-containing protein	0.0793	0.0395	0.4726
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1348	0.0724	0.9623
Onchocerca volvulus		0.0281	0.0091	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1345	0.0722	0.9592
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0533	0.024	0.2273
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0393	0.0157	0.1034
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1345	0.0722	0.9592
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0845	0.0425	0.5199
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1324	0.071	0.9411
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1517	0.0824	0.074
Trichomonas vaginalis	PIKK family atypical protein kinase	0.089	0.0452	0.5489
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.139	0.0748	0.0664
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0313	0.011	0.0054
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0859	0.0433	0.5207
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0533	0.024	0.2039
Loa Loa (eye worm)	phosphatidylinositol 3	0.139	0.0748	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0512	0.0228	0.0459
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1348	0.0724	0.9623
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1345	0.0722	0.9592
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1324	0.071	0.9411
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.137	0.0737	0.1838
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.6985	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.114	0.06	0.7746
Loa Loa (eye worm)	hypothetical protein	0.0563	0.0258	0.3448
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0281	0.0091	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0533	0.024	0.2273
Trypanosoma cruzi	hypothetical protein, conserved	0.5922	0.3437	1
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0393	0.0157	0.0067
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1	0.0517	0.6484
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1434	0.0775	0.2086
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0533	0.024	0.2273
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1345	0.0722	0.9592
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1324	0.071	0.9411
Trichomonas vaginalis	conserved hypothetical protein	0.0563	0.0258	0.2542
Loa Loa (eye worm)	hypothetical protein	0.0761	0.0376	0.5019
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.114	0.06	0.1566
Trypanosoma cruzi	target of rapamycin kinase 3	0.137	0.0737	0.1972
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0393	0.0157	0.0907
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0281	0.0091	0.1174
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0786	0.039	0.4549
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0393	0.0157	0.1011
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.114	0.06	0.7746
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1365	0.0733	0.9773
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0393	0.0157	0.0067
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0793	0.0395	0.4619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1365	0.0733	0.9773
Trichomonas vaginalis	PIKK family atypical protein kinase	0.048	0.0209	0.1791
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.139	0.0748	0.1872
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1344	0.0722	0.9592
Trichomonas vaginalis	conserved hypothetical protein	0.0845	0.0425	0.5081
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0761	0.0376	0.0287
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.139	0.0748	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1365	0.0733	1
Loa Loa (eye worm)	hypothetical protein	0.0512	0.0228	0.3042
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1517	0.0824	0.074
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0281	0.0091	0.0052
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0393	0.0157	0.025
Loa Loa (eye worm)	phosphatidylinositol 3	0.0281	0.0091	0.1215
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0925	0.0473	0.5811
Entamoeba histolytica	hypothetical protein	0.1	0.0517	0.6484
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0313	0.011	0.0108
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0608	0.0285	0.2946
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0563	0.0258	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0281	0.0091	0.1215
Trichomonas vaginalis	PIKK family atypical protein kinase	0.135	0.0725	0.9638
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0393	0.0157	0.2031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.139	0.0748	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0322	0.0115	0.0362
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.139	0.0748	0.2007
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0393	0.0157	0.1011
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0393	0.0157	0.0907
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1517	0.0824	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0393	0.0157	0.0189
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0393	0.0157	0.1011
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1344	0.0722	0.9592

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.7	Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting	ChEMBL.	21075638
pKb (functional)	= 7.96	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: CHEMBL1632172

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 1464772