TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.43 | Formula: C20H25N3O4
H donors: 2 H acceptors: 3 LogP: -0.26 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2
InChi: 1S/C20H25N3O4/c24-17(25)13-22-9-6-14(7-10-22)12-21-19(26)18-15-4-1-2-5-16(15)23-8-3-11-27-20(18)23/h1-2,4-5,14H,3,6-13H2,(H,21,26)(H,24,25)
InChiKey: CQQGZORMCSTHHL-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	0.039	0.0402	0.4619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0673	0.0743	0.982
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0193	0.0165	0.0907
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0193	0.0165	0.2107
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0374	0.0383	0.1113
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0425	0.0444	0.5882
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0374	0.0383	0.0287
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0261	0.0247	0.3271
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0261	0.0247	0.2259
Leishmania major	phosphatidylinositol 4-kinase, putative	0.0138	0.0099	0.0274
Loa Loa (eye worm)	phosphatidylinositol 3	0.0138	0.0099	0.1307
Trichomonas vaginalis	PIKK family atypical protein kinase	0.067	0.074	0.9774
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0705	0.0781	0.9388
Trichomonas vaginalis	PIKK family atypical protein kinase	0.067	0.074	0.9774
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0683	0.0755	0.2193
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0056	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0119	0.0075	0.0965
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0374	0.0383	0.4332
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0651	0.0717	0.9491
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0123	0.008	0.0234
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0661	0.0728	0.9595
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0396	0.041	0.4737
Trichomonas vaginalis	conserved hypothetical protein	0.0415	0.0432	0.5083
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0207	0.0181	0.1254
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0148	0.011	0.0179
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0193	0.0165	0.1005
Leishmania major	hypothetical protein, conserved	0.305	0.3609	1
Loa Loa (eye worm)	hypothetical protein	0.0277	0.0266	0.3519
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0138	0.0099	0.1263
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0662	0.073	0.9625
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.039	0.0402	0.5322
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0193	0.0165	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0557	0.0604	0.7698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.0717	0.9415
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0138	0.0099	0.1307
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0384	0.0395	0.452
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0193	0.0165	0.1005
Leishmania major	phosphatidylinositol kinase, putative	0.0138	0.0099	0.0274
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0705	0.0781	0.0689
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.0717	0.9415
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0193	0.0165	0.1005
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0193	0.0165	0.0456
Loa Loa (eye worm)	phosphatidylinositol 3	0.0662	0.073	0.9674
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0193	0.0165	0.2181
Mycobacterium leprae	conserved hypothetical protein	0.0138	0.0099	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.039	0.0402	0.5143
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0683	0.0755	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0683	0.0755	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0138	0.0099	0.0287
Echinococcus multilocularis	Zinc finger, PHD finger	0.0193	0.0165	0.0067
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0663	0.0731	0.964
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0673	0.0743	0.206
Loa Loa (eye worm)	phosphatidylinositol 3	0.0673	0.0743	0.9847
Leishmania major	hypothetical protein, unknown function	0.0138	0.0099	0.0274
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0673	0.0743	0.982
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0138	0.0099	0.1263
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0557	0.0604	0.7698
Giardia lamblia	GTOR	0.0683	0.0755	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0705	0.0781	0.227
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0453	0.0478	0.5775
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0374	0.0383	0.0287
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0397	0.4542
Trypanosoma brucei	phosphatidylinositol 3-kinase catalytic subunit, putative	0.0138	0.0099	0.1307
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0366	0.0373	0.4777
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0261	0.0247	0.2259
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0261	0.0247	0.2259
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0184	0.0154	0.1971
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0099	0.1307
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0683	0.0755	0.9664
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0705	0.0781	0.0689
Entamoeba histolytica	hypothetical protein	0.039	0.0402	0.4619
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0705	0.0781	0.227
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0557	0.0604	0.7698
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0557	0.0604	0.1755
Loa Loa (eye worm)	phosphatidylinositol 3	0.0123	0.008	0.1065
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0138	0.0099	0.1307
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0366	0.0373	0.0277
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0683	0.0755	0.9026
Toxoplasma gondii	FATC domain-containing protein	0.039	0.0402	0.4725
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0394	0.0407	0.4691
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0673	0.0743	0.982
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0673	0.0743	0.982
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0683	0.0755	0.2092
Loa Loa (eye worm)	hypothetical protein	0.0374	0.0383	0.5073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.067	0.074	0.9774
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0394	0.0407	0.4691
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0683	0.0755	0.2193
Brugia malayi	FAT domain containing protein	0.0277	0.0266	0.3401
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0683	0.0755	0.2092
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0193	0.0165	0.0478
Loa Loa (eye worm)	phosphatidylinositol 3	0.0138	0.0099	0.1307
Loa Loa (eye worm)	phosphatidylinositol 3	0.0138	0.0099	0.1307
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0406	0.0421	0.4917
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0138	0.0099	0.0287
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0683	0.0755	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0366	0.0373	0.4943
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0261	0.0247	0.3161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0394	0.0407	0.4691
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0163	0.2157
Echinococcus granulosus	serine protein kinase ATM	0.039	0.0402	0.0306
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0673	0.0743	0.9844
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.039	0.0402	0.4169
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0193	0.0165	0.1028
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0683	0.0755	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0366	0.0373	0.0277
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0138	0.0099	0.1263
Trichomonas vaginalis	PIKK family atypical protein kinase	0.067	0.074	0.9774
Trichomonas vaginalis	conserved hypothetical protein	0.0236	0.0216	0.1794
Entamoeba histolytica	protein kinase rad3, putative	0.0374	0.0383	0.4332
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0277	0.0266	0.0169
Trichomonas vaginalis	PIKK family atypical protein kinase	0.067	0.074	0.9774
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0661	0.0728	0.9595
Trypanosoma cruzi	target of rapamycin kinase 3	0.0673	0.0743	0.2159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.0717	0.9415
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0662	0.073	0.9674
Loa Loa (eye worm)	hypothetical protein	0.0251	0.0235	0.3116
Loa Loa (eye worm)	phosphatidylinositol 3	0.0683	0.0755	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0419	0.0437	0.516
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0261	0.0247	0.0717
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0138	0.0099	0.0287
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0261	0.0247	0.2039
Trichomonas vaginalis	conserved hypothetical protein	0.0277	0.0266	0.2545
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.8353	1	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0557	0.0604	0.7698
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0261	0.0247	0.2259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0661	0.0728	0.9594
Loa Loa (eye worm)	phosphatidylinositol 3	0.0138	0.0099	0.1307
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0193	0.0165	0.0456
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0662	0.073	0.2024
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.039	0.0402	0.1167
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0437	0.0459	0.5488
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0683	0.0755	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0154	0.0118	0.0341
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0651	0.0717	0.1986
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0741	0.0826	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0415	0.0432	0.52
Loa Loa (eye worm)	cytochrome P450 family protein	0.0119	0.0075	0.0999
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0661	0.0728	0.9594
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0386	0.0397	0.4542
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0673	0.0743	0.982
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0374	0.0383	0.391
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0557	0.0604	0.1755
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0193	0.0165	1
Onchocerca volvulus		0.0138	0.0099	0.5
Schistosoma mansoni	hypothetical protein	0.0277	0.0266	0.2297
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0651	0.0717	0.9415
Toxoplasma gondii	target of rapamycin (TOR), putative	0.067	0.074	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0193	0.0165	0.0907
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0557	0.0604	0.773
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0193	0.0165	0.1005
Trypanosoma cruzi	hypothetical protein, conserved	0.2912	0.3442	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0261	0.0247	0.2259
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0661	0.0728	0.9595
Entamoeba histolytica	hypothetical protein	0.0489	0.0522	0.6444
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0705	0.0781	1
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0158	0.0122	0.162
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0683	0.0755	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0663	0.0731	0.964
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0193	0.0165	0.0478
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0277	0.0266	0.0169
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0138	0.0099	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0298	0.0291	0.2928
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0193	0.0165	0.0067
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0661	0.0728	0.9595
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0741	0.0826	0.0734
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0193	0.0165	0.0067
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0193	0.0165	0.1005
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0193	0.0165	0.1028
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0683	0.0755	1
Loa Loa (eye worm)	hypothetical protein	0.0415	0.0432	0.5726
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0661	0.0728	0.9594
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0236	0.0216	0.1794
Echinococcus multilocularis	serine protein kinase ATM	0.039	0.0402	0.0306
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0683	0.0755	1
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0193	0.0165	0.0067
Trichomonas vaginalis	PIKK family atypical protein kinase	0.067	0.074	0.9774
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0453	0.0478	0.5775
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0154	0.0118	0.0326
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0489	0.0522	0.6444
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0138	0.0099	0.0287
Onchocerca volvulus		0.0138	0.0099	0.5
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0741	0.0826	0.0734
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0251	0.0235	0.0683
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0193	0.0165	0.2181
Trichomonas vaginalis	PIKK family atypical protein kinase	0.067	0.074	0.9774
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0683	0.0755	0.0663
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0374	0.0383	0.4902

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8.55	Displacement of [3H]GR113808 from human 5HT4 receptor expressed in HEK293 cells by liquid scintillation counting	ChEMBL.	21075638
pKb (functional)	= 7.91	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: CHEMBL1632170

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 1464770