TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 607.699 | Formula: C35H37N5O5
H donors: 2 H acceptors: 5 LogP: 4.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)CC[C@H]1[C@H](C)/C/2=C/c3[nH]c(c(c3C)C=C)/C=C/3\N=C(/C=c/4\[nH]c5=C(C1=N2)C(=O)N(OC)C(=O)c5c4C)C(=C3C)CC
InChi: 1S/C35H37N5O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)32(38-25)31-33-30(34(42)40(45-8)35(31)43)19(6)26(39-33)15-28-21(10-2)17(4)24(37-28)14-27(20)36-23/h9,13-15,18,22,36,39H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,32-31+/t18-,22-/m0/s1
InChiKey: PPACROBEHNUYIN-UIOHOCEFSA-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

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
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1327	0.318	0.2955
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2315	0.5826	0.5826
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1379	0.332	0.3302
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1379	0.332	0.3099
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.3872	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0322	0.0485	0.0485
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0322	0.0485	0.0341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0751	0.1636	0.1636
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0344	0.0545	0.0401
Entamoeba histolytica	hypothetical protein	0.026	0.032	0.0172
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0386	0.0656	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0836	0.1864	0.1842
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.3872	1	1
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0281	0.0374	0.0349
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1379	0.332	0.3302
Schistosoma mansoni	hypothetical protein	0.026	0.032	0.0257
Leishmania major	hypothetical protein, conserved	0.0354	0.0572	0.026
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1379	0.332	0.3277
Trichomonas vaginalis	conserved hypothetical protein	0.0576	0.1166	0.1166
Entamoeba histolytica	hypothetical protein	0.026	0.032	0.0172
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3088	0.79	0.79
Toxoplasma gondii	FATC domain-containing protein	0.0751	0.1636	0.1866
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3872	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1327	0.318	0.318
Entamoeba histolytica	hypothetical protein	0.0751	0.1636	0.1508
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1379	0.332	0.3302
Loa Loa (eye worm)	phosphatidylinositol 3	0.026	0.032	0.0294
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0491	0.0938	0.0639
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2111	0.5279	0.5279
Echinococcus granulosus	serine protein kinase ATM	0.0751	0.1636	0.1613
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2891	0.7371	0.7371
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0416	0.0736	0.0595
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.3872	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0281	0.0374	0.0057
Loa Loa (eye worm)	hypothetical protein	0.026	0.032	0.0294
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0751	0.1636	0.1613
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.026	0.032	0.0257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3088	0.79	0.79
Loa Loa (eye worm)	phosphatidylinositol 3	0.026	0.032	0.0294
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0322	0.0485	0.0424
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0751	0.1636	0.1613
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0457	0.0847	0.0545
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0281	0.0374	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0576	0.1166	0.1143
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0281	0.0374	0.0349
Loa Loa (eye worm)	phosphatidylinositol 3	0.0594	0.1215	0.1192
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2315	0.5826	0.5826
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0457	0.0847	0.0847
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.3092	0.7909	0.784
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.026	0.032	0.0294
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2308	0.5809	0.5809
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0322	0.0485	0.0485
Trichomonas vaginalis	conserved hypothetical protein	0.0491	0.0938	0.0938
Entamoeba histolytica	hypothetical protein	0.0416	0.0736	0.0595
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2107	0.5271	0.5271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3088	0.79	0.79
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.026	0.032	0.0294
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.1824	0.451	0.4329
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0281	0.0374	0.0057
Onchocerca volvulus		0.026	0.032	0.5
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0386	0.0656	0.0631
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0457	0.0847	0.0847
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1338	0.321	0.2985
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0281	0.0374	0.0057
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0281	0.0374	0.0349
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.3872	1	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0281	0.0374	0.0078
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0281	0.0374	0.0313
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3296	0.8456	0.8456
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0751	0.1636	0.1582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1338	0.321	0.321
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3088	0.79	0.79
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0281	0.0374	0.0313
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0636	0.1327	0.1303
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0322	0.0485	0.0341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2111	0.5279	0.5279
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.026	0.032	0.032
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0751	0.1636	0.1613
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0751	0.1636	0.1359
Trichomonas vaginalis	PIKK family atypical protein kinase	0.026	0.032	0.032
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0281	0.0374	0.0057
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0322	0.0485	0.0485
Giardia lamblia	GTOR	0.3872	1	1
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.026	0.032	0.0294
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0526	0.1031	0.1007
Toxoplasma gondii	target of rapamycin (TOR), putative	0.2891	0.7371	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2111	0.5279	0.5279
Schistosoma mansoni	hypothetical protein	0.0576	0.1166	0.111
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0281	0.0374	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.026	0.032	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0491	0.0938	0.0938
Loa Loa (eye worm)	hypothetical protein	0.078	0.1713	0.1691
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2512	0.6356	0.6356
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0394	0.0677	0.0677
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1327	0.318	0.318
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2308	0.5809	0.5809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.104	0.2411	0.2411
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0281	0.0374	0.0374
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0302	0.0431	0.0115
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.3872	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0322	0.0485	0.046
Loa Loa (eye worm)	phosphatidylinositol 3	0.1338	0.321	0.3192
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.3872	1	1
Loa Loa (eye worm)	hypothetical protein	0.0751	0.1636	0.1613
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.026	0.032	0.0294
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0322	0.0485	0.0171
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0281	0.0374	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.3872	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.026	0.032	0.032
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.162	0.3963	0.3764
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0394	0.0677	0.0677
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0762	0.1665	0.1665
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1327	0.318	0.318
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0281	0.0374	0.0228
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0576	0.1166	0.1143
Onchocerca volvulus		0.026	0.032	0.5
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0576	0.1166	0.1143
Echinococcus multilocularis		0.026	0.032	0.0294
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0281	0.0374	0.0349
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1327	0.318	0.2955
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.3872	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2891	0.7371	0.7371
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0751	0.1636	0.1582
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0281	0.0374	0.0228
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0281	0.0374	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0491	0.0938	0.0914
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0751	0.1636	0.1613
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0352	0.0566	0.0255
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0457	0.0847	0.0847
Loa Loa (eye worm)	hypothetical protein	0.0386	0.0656	0.0631
Mycobacterium leprae	conserved hypothetical protein	0.026	0.032	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3872	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.026	0.032	0.0294
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2107	0.5271	0.5271
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0179	0.0101	0.0075
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2111	0.5279	0.5279
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3088	0.79	0.79
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0526	0.1031	0.1007
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.026	0.032	0.032
Loa Loa (eye worm)	phosphatidylinositol 3	0.026	0.032	0.0294
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1327	0.318	0.318
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0751	0.1636	0.1636
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1338	0.321	0.2985
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0751	0.1636	0.1359
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0322	0.0485	0.0171
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.026	0.032	0.0294
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0386	0.0656	0.0631
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.026	0.032	0.0294
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.3872	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3872	1	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0636	0.1327	0.1271
Trichomonas vaginalis	conserved hypothetical protein	0.0836	0.1864	0.1864
Loa Loa (eye worm)	phosphatidylinositol 3	0.3872	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0762	0.1665	0.1539
Loa Loa (eye worm)	phosphatidylinositol kinase	0.026	0.032	0.0294
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0457	0.0847	0.0545
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.026	0.032	0.0257
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0636	0.1327	0.1303
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.3092	0.7909	0.784
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0751	0.1636	0.1359
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2597	0.6584	0.6584
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2891	0.7371	0.7371
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2891	0.7371	0.7371
Echinococcus multilocularis	Zinc finger, PHD finger	0.0281	0.0374	0.0349
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0281	0.0374	0.0349
Echinococcus multilocularis	serine protein kinase ATM	0.0751	0.1636	0.1613
Entamoeba histolytica	phosphatidylinositol 3-kinase 3, putative	0.026	0.032	0.0172
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2891	0.7371	0.7371
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0281	0.0374	0.0374
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1379	0.332	0.3099
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.3872	1	1
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.026	0.032	0.0294
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0281	0.0374	0.0057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2107	0.5271	0.5271
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2315	0.5826	0.5826
Entamoeba histolytica	hypothetical protein	0.026	0.032	0.0172
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2891	0.7371	0.7371
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2891	0.7371	0.7371
Loa Loa (eye worm)	phosphatidylinositol 3	0.026	0.032	0.0294
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0836	0.1864	0.219
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.3872	1	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.3092	0.7909	0.784
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.026	0.032	0.0257
Brugia malayi	FAT domain containing protein	0.0576	0.1166	0.1143
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0457	0.0847	0.0708
Entamoeba histolytica	protein kinase rad3, putative	0.0751	0.1636	0.1508
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0457	0.0847	0.0823

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.71 uM	Cytotoxicity against human HeLa cells of light exposed compound after 12 hrs by WST-8 assay	ChEMBL.	22335896

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22335896

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: CHEMBL2012577

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 1635417