TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 313.351 | Formula: C17H19N3O3
H donors: 2 H acceptors: 1 LogP: 2.13 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CO[C@@H]1CC=C2[C@](O1)(C)CC(=O)N(N2)c1cc2c([nH]1)cccc2
InChi: 1S/C17H19N3O3/c1-17-10-15(21)20(19-13(17)7-8-16(22-2)23-17)14-9-11-5-3-4-6-12(11)18-14/h3-7,9,16,18-19H,8,10H2,1-2H3/t16-,17-/m0/s1
InChiKey: OHUMYHDRANPMJD-IRXDYDNUSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.048	0.0268	0.2493
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0239	0.0116	0.1593
Loa Loa (eye worm)	hypothetical protein	0.0446	0.0247	0.3394
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1187	0.0714	0.1972
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0293	0.015	0.0413
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0254	0.0125	0.0346
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1207	0.0726	0.2007
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1207	0.0726	0.9784
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0293	0.015	0.0542
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0293	0.015	0.2021
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0293	0.015	0.0034
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1229	0.074	0.0631
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1176	0.0707	0.1952
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0293	0.015	0.0034
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.067	0.0388	0.0275
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1188	0.0714	0.9802
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1207	0.0726	1
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0293	0.015	0.0554
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.036	0.0192	0.1246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1176	0.0707	0.9677
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0685	0.0397	0.5469
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.065	0.0375	0.4245
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1195	0.0719	0.9876
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1198	0.072	0.9901
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0293	0.015	0.0431
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.036	0.0192	0.2592
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1229	0.074	0.2133
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0239	0.0116	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase catalytic subunit, putative	0.0239	0.0116	0.1593
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0689	0.04	0.4651
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0239	0.0116	0.0334
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0685	0.0397	0.4511
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1176	0.0707	0.9677
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0462	0.0257	0.3467
Mycobacterium leprae	conserved hypothetical protein	0.0239	0.0116	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0293	0.015	0.0554
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1195	0.0719	0.9876
Entamoeba histolytica	hypothetical protein	0.0583	0.0333	0.3553
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0745	0.0435	0.529
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.065	0.0375	0.1081
Loa Loa (eye worm)	phosphatidylinositol 3	0.0763	0.0447	0.6147
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0293	0.015	0.0413
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1195	0.0719	0.9876
Trypanosoma cruzi	hypothetical protein, conserved	0.5555	0.3469	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0293	0.015	0.0554
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1229	0.074	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0689	0.04	0.4651
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.036	0.0192	0.1246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1176	0.0707	0.9677
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.036	0.0192	0.1219
Toxoplasma gondii	FATC domain-containing protein	0.0685	0.0397	0.4669
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.036	0.0192	0.1246
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1207	0.0726	0.9818
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1186	0.0713	0.9777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1176	0.0707	0.9677
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1195	0.0719	0.9876
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1185	0.0713	0.9776
Trichomonas vaginalis	conserved hypothetical protein	0.0745	0.0435	0.5225
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.5909	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0446	0.0247	0.0711
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.036	0.0192	0.264
Onchocerca volvulus		0.0239	0.0116	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.065	0.0375	0.5068
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1186	0.0713	0.9777
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0293	0.015	0.0561
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0411	0.0224	0.1777
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0239	0.0116	0.1564
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1185	0.0713	0.9776
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1185	0.0713	0.9776
Loa Loa (eye worm)	cytochrome P450 family protein	0.0117	0.0039	0.0536
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0685	0.0397	0.1145
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1229	0.074	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.083	0.0489	0.5977
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0249	0.0122	0.0099
Echinococcus granulosus	serine protein kinase ATM	0.0685	0.0397	0.0285
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1207	0.0726	0.0618
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0293	0.015	0.0431
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0462	0.0257	0.0142
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1198	0.072	0.9917
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1207	0.0726	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0681	0.0395	0.4569
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1195	0.0719	0.9876
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0547	0.031	0.3184
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.036	0.0192	0.0553
Entamoeba histolytica	protein kinase rad3, putative	0.067	0.0388	0.4453
Loa Loa (eye worm)	hypothetical protein	0.0506	0.0284	0.391
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1207	0.0726	0.2007
Loa Loa (eye worm)	hypothetical protein	0.0188	0.0083	0.1148
Echinococcus multilocularis	serine protein kinase ATM	0.0685	0.0397	0.0285
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0239	0.0116	0.0334
Loa Loa (eye worm)	phosphatidylinositol 3	0.0239	0.0116	0.1593
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0506	0.0284	0.017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1207	0.0726	1
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0293	0.015	1
Loa Loa (eye worm)	hypothetical protein	0.067	0.0388	0.5336
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1195	0.0719	0.9876
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0258	0.0128	0.176
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.065	0.0375	0.1081
Loa Loa (eye worm)	phosphatidylinositol 3	0.1187	0.0714	0.9826
Loa Loa (eye worm)	hypothetical protein	0.0462	0.0257	0.3532
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0583	0.0333	0.3553
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.036	0.0192	0.1246
Loa Loa (eye worm)	phosphatidylinositol 3	0.0239	0.0116	0.1593
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1195	0.0719	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1207	0.0726	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1207	0.0726	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0239	0.0116	0.1593
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.036	0.0192	0.1246
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0254	0.0125	0.0361
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0431	0.0237	0.1984
Brugia malayi	FAT domain containing protein	0.0506	0.0284	0.3839
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0239	0.0116	0.1564
Loa Loa (eye worm)	phosphatidylinositol 3	0.0121	0.0041	0.0565
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.0401	0.4676
Loa Loa (eye worm)	hypothetical protein	0.0745	0.0435	0.5985
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1229	0.074	0.2133
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.067	0.0388	0.0275
Trypanosoma cruzi	target of rapamycin kinase 3	0.1198	0.072	0.2077
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1198	0.072	0.9901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0681	0.0395	0.4569
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.067	0.0388	0.5239
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1207	0.0726	0.0618
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1198	0.072	0.9901
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1207	0.0726	1
Echinococcus multilocularis	Zinc finger, PHD finger	0.0293	0.015	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0239	0.0116	0.1593
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1207	0.0726	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.067	0.0388	0.4356
Leishmania major	hypothetical protein, unknown function	0.0239	0.0116	0.032
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0293	0.015	0.2059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1186	0.0713	0.9777
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0293	0.015	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0293	0.015	0.0561
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.018	0.0079	0.1065
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1198	0.072	0.9901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1195	0.0719	0.9876
Onchocerca volvulus		0.0239	0.0116	0.5
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1198	0.072	0.199
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1187	0.0714	0.9793
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1207	0.0726	0.2094
Giardia lamblia	GTOR	0.1207	0.0726	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0754	0.0441	0.6069
Schistosoma mansoni	hypothetical protein	0.0506	0.0284	0.2697
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.065	0.0375	0.4245
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0239	0.0116	0.0334
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0689	0.04	0.4651
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0506	0.0284	0.017
Leishmania major	hypothetical protein, conserved	0.5794	0.362	1
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0293	0.015	0.0554
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0239	0.0116	0.0334
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0306	0.0158	0.0692
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0701	0.0407	0.4775
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.083	0.0489	0.0377
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0293	0.015	0.0542
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.067	0.0388	0.1117
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0239	0.0116	0.1564
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0462	0.0257	0.0142
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1186	0.0713	0.9777
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0239	0.0116	0.1593
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.083	0.0489	0.0377
Loa Loa (eye worm)	phosphatidylinositol 3	0.1207	0.0726	1
Leishmania major	phosphatidylinositol kinase, putative	0.0239	0.0116	0.032
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0293	0.015	0.0554
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.065	0.0375	0.4245
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0547	0.031	0.3184
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0293	0.015	0.2059
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0293	0.015	0.0034
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1198	0.072	0.9901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.067	0.0388	0.4453
Trichomonas vaginalis	conserved hypothetical protein	0.0431	0.0237	0.1984
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0395	0.0214	0.1614
Trichomonas vaginalis	conserved hypothetical protein	0.0506	0.0284	0.2756
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0685	0.0397	0.537
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.065	0.0375	0.4245
Brugia malayi	Cytochrome P450 family protein	0.0117	0.0039	0.0526
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0056	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1188	0.0714	0.9802
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1207	0.0726	0.2094
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1229	0.074	0.0631
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1187	0.0714	0.9826
Loa Loa (eye worm)	phosphatidylinositol 3	0.0239	0.0116	0.1593
Leishmania major	phosphatidylinositol 4-kinase, putative	0.0239	0.0116	0.032
Entamoeba histolytica	hypothetical protein	0.0685	0.0397	0.4611
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0685	0.0397	0.4611
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1176	0.0707	0.9729
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0121	0.0041	0.0118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0766	0.0448	0.5448

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3.92 uM	Growth inhibition of human A549 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086
IC50 (functional)	= 4.1 uM	Growth inhibition of human SK-BR-3 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086
IC50 (functional)	= 14.4 uM	Growth inhibition of human DU145 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086
IC50 (functional)	= 18.3 uM	Growth inhibition of human HCT116 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086
IC50 (functional)	= 19.5 uM	Growth inhibition of human SK-N-SH cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20884086

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20884086

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: CHEMBL1631237

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1467392