TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 527.525 | Formula: C29H25N3O7
H donors: 2 H acceptors: 5 LogP: 1.46 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)OCCNC(=O)/C=C/c1ccco1
InChi: 1S/C29H25N3O7/c1-2-29(36)22-14-24-26-18(15-32(24)27(34)21(22)16-39-28(29)35)12-17-13-20(5-7-23(17)31-26)38-11-9-30-25(33)8-6-19-4-3-10-37-19/h3-8,10,12-14,36H,2,9,11,15-16H2,1H3,(H,30,33)/b8-6+
InChiKey: BRZNZHYZJBNTGZ-SOFGYWHQSA-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
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0117	0.0055	0.0877
Trypanosoma cruzi	hypothetical protein, conserved	0.3056	0.3445	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.0315	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0117	0.0055	0.0055
Mycobacterium ulcerans	recombinase A	0.0124	0.0063	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Loa Loa (eye worm)	hypothetical protein	0.0265	0.0226	0.3017
Entamoeba histolytica	hypothetical protein	0.0343	0.0315	0.4601
Loa Loa (eye worm)	hypothetical protein	0.0226	0.018	0.2219
Loa Loa (eye worm)	phosphatidylinositol 3	0.0609	0.0622	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0117	0.0055	0.0877
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0609	0.0622	0.1736
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0117	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0383	0.0361	0.5399
Plasmodium vivax	hypothetical protein, conserved	0.0117	0.0055	0.5
Echinococcus multilocularis	serine protein kinase ATM	0.0343	0.0315	0.0315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0117	0.0055	0.0055
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0343	0.0315	0.4601
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0609	0.0622	0.1673
Mycobacterium tuberculosis	Probable replicative DNA helicase DnaB	0.192	0.2134	0.9371
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0117	0.0055	0.5
Leishmania major	phosphatidylinositol kinase, putative	0.0117	0.0055	0.0152
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0609	0.0622	0.1736
Trichomonas vaginalis	conserved hypothetical protein	0.0226	0.018	0.2219
Loa Loa (eye worm)	phosphatidylinositol 3	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.0315	0.4601
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0117	0.0055	0.0877
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.0315	0.4601
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0117	0.0055	0.0239
Treponema pallidum	recombinase A	0.0124	0.0063	0.5
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0117	0.0055	0.0877
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0609	0.0622	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0609	0.0622	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0117	0.0055	0.5
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0117	0.0055	0.0055
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0117	0.0055	0.0877
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0609	0.0622	0.0622
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0117	0.0055	0.0152
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Leishmania major	hypothetical protein, unknown function	0.0117	0.0055	0.0152
Mycobacterium leprae	Conserved hypothetical protein	0.0728	0.076	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0609	0.0622	1
Schistosoma mansoni	alpha-glucosidase	0.0161	0.0106	0.1698
Schistosoma mansoni	hypothetical protein	0.0265	0.0226	0.3629
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0117	0.0055	0.0877
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Loa Loa (eye worm)	hypothetical protein	0.0343	0.0315	0.4601
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0117	0.0055	0.0055
Wolbachia endosymbiont of Brugia malayi	recombinase A	0.0124	0.0063	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0226	0.018	0.2219
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0609	0.0622	0.1736
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0609	0.0622	0.1736
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0117	0.0055	0.5
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0609	0.0622	0.0622
Chlamydia trachomatis	recombinase RecA	0.0124	0.0063	0.5
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0609	0.0622	1
Leishmania major	phosphatidylinositol 4-kinase, putative	0.0117	0.0055	0.0152
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0187	0.0136	0.0136
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0343	0.0315	0.0315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0187	0.0136	0.1431
Onchocerca volvulus		0.0117	0.0055	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0343	0.0315	0.4601
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0343	0.0315	0.077
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0609	0.0622	1
Trichomonas vaginalis	conserved hypothetical protein	0.0265	0.0226	0.3017
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0609	0.0622	0.1673
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0117	0.0055	0.0055
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0117	0.0055	0.5
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0343	0.0315	0.5074
Trypanosoma cruzi	target of rapamycin kinase 3	0.0609	0.0622	0.1673
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0609	0.0622	0.0622
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.0315	0.4601
Schistosoma mansoni	hypothetical protein	0.0117	0.0055	0.0877
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Mycobacterium tuberculosis	RecA protein (recombinase A) [contains: endonuclease PI-MTUI (MTU RecA intein)].	0.2044	0.2277	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0117	0.0055	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.0315	0.4601
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0117	0.0055	0.0877
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0609	0.0622	0.1736
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0609	0.0622	0.1673
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0609	0.0622	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0609	0.0622	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.8738	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0383	0.0361	0.5399
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0117	0.0055	0.0055
Onchocerca volvulus		0.0117	0.0055	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0383	0.0361	0.5802
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0609	0.0622	0.0622
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Mycobacterium leprae	RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN].	0.0124	0.0063	0.0116
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.0315	0.4601
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0187	0.0136	0.1431
Brugia malayi	FAT domain containing protein	0.0265	0.0226	0.3017
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0117	0.0055	0.0877
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0609	0.0622	1
Toxoplasma gondii	FATC domain-containing protein	0.0343	0.0315	0.5074
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0609	0.0622	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0609	0.0622	1
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0117	0.0055	0.5
Plasmodium vivax	hypothetical protein	0.0117	0.0055	0.5
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0117	0.0055	0.0877
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0343	0.0315	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0343	0.0315	0.077
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Giardia lamblia	GTOR	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Echinococcus multilocularis		0.0117	0.0055	0.0055
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0117	0.0055	0.0055
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0117	0.0055	0.0877
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0343	0.0315	0.4601
Schistosoma mansoni	alpha-glucosidase	0.0161	0.0106	0.1698
Echinococcus granulosus	serine protein kinase ATM	0.0343	0.0315	0.0315
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0383	0.0361	0.5399
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0226	0.018	0.0371
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0343	0.0315	0.5074
Entamoeba histolytica	protein kinase rad3, putative	0.0343	0.0315	0.4601
Trichomonas vaginalis	conserved hypothetical protein	0.0383	0.0361	0.5399
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0117	0.0055	0.0152
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0187	0.0136	0.0136
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0343	0.0315	0.0315
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0117	0.0055	0.0055
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0187	0.0136	0.0136
Echinococcus multilocularis	Zinc finger, PHD finger	0.0117	0.0055	0.0055
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0117	0.0055	0.0055
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.0315	0.4601
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0117	0.0055	0.0877
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0609	0.0622	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0609	0.0622	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0265	0.0226	0.0226
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0117	0.0055	0.0055
Leishmania major	hypothetical protein, conserved	0.3173	0.358	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0117	0.0055	0.0877
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0117	0.0055	0.5
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0265	0.0226	0.0226
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0117	0.0055	0.0055
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0343	0.0315	0.4601
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0609	0.0622	0.1673
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0117	0.0055	0.0152
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0609	0.0622	1

Activities

Activity type	Activity value	Assay description	Source	Reference
TD50 (functional)	= 0.05 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor L1210 cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 0.05 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor L1210 cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 0.065 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor HCT-116 cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 0.065 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor HCT-116 cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 0.083 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor KB cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 0.083 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor KB cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 0.14 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor L1210/Adr cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 0.14 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor L1210/Adr cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 1 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor MCF-7 cell line using camptothecin as a standard	ChEMBL.	No reference
TD50 (functional)	= 1 ug ml-1	In vitro cytotoxicity assay of the compound was measured against human tumor MCF-7 cell line using camptothecin as a standard	ChEMBL.	No reference

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

No external resources registered for this compound

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 171661