TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 514.66 | Formula: C34H34N4O
H donors: 1 H acceptors: 1 LogP: 7.4 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CN(c1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)N(C)C)c1ccc(cc1)/C=C/COc1ccccc1)C
InChi: 1S/C34H34N4O/c1-37(2)29-20-16-26(17-21-29)32-33(27-18-22-30(23-19-27)38(3)4)36-34(35-32)28-14-12-25(13-15-28)9-8-24-39-31-10-6-5-7-11-31/h5-23H,24H2,1-4H3,(H,35,36)/b9-8+
InChiKey: JMNWFYUVWLELQA-CMDGGOBGSA-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
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0107	0.4066	0.6048
Echinococcus granulosus	survival motor neuron protein 1	0.0242	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.4717	0.4539
Schistosoma mansoni	ap endonuclease	0.0023	0.0325	0.0483
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.3746	0.5571
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0023	0.0325	0.5
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0107	0.4066	0.3867
Schistosoma mansoni	hypothetical protein	0.0167	0.6723	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0023	0.0325	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0072	0.2488	0.3701
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0107	0.4066	0.6048
Schistosoma mansoni	ap endonuclease	0.0023	0.0325	0.0483
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.01	0.3746	0.3536
Echinococcus granulosus	tar DNA binding protein	0.0063	0.2094	0.1828
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2094	0.3114
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0023	0.0325	0.5
Loa Loa (eye worm)	hypothetical protein	0.0242	1	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0023	0.0325	0.5
Toxoplasma gondii	exonuclease III APE	0.0023	0.0325	0.0798
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0023	0.0325	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2094	0.3114
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0107	0.4066	0.6048
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0107	0.4066	0.3867
Echinococcus multilocularis	geminin	0.0167	0.6723	0.6613
Onchocerca volvulus		0.0049	0.1506	0.5
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0023	0.0325	0.5
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0023	0.0325	0.5
Brugia malayi	MH2 domain containing protein	0.0122	0.4717	0.4539
Schistosoma mansoni	hypothetical protein	0.0167	0.6723	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0023	0.0325	0.5
Schistosoma mansoni	hypothetical protein	0.0049	0.1506	0.224
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.4717	0.4539
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.3746	0.5571
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2094	0.3114
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0072	0.2488	1
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0107	0.4066	0.3867
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.3746	0.5571
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2094	0.3114
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.3746	0.3536
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0023	0.0325	0.5
Loa Loa (eye worm)	RNA binding protein	0.0063	0.2094	0.1828
Echinococcus multilocularis	survival motor neuron protein 1	0.0242	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.3746	0.3536
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0023	0.0325	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.3746	0.3536
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.01	0.3746	0.3536
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.2094	0.1828
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2094	0.3114
Echinococcus granulosus	geminin	0.0167	0.6723	0.6613
Toxoplasma gondii	melibiase subfamily protein	0.0107	0.4066	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.3746	0.3536
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2488	0.2236
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0107	0.4066	0.6048
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.2094	0.1828
Brugia malayi	TAR-binding protein	0.0063	0.2094	0.1828
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0023	0.0325	0.5
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0072	0.2488	0.3701
Brugia malayi	RNA binding protein	0.0063	0.2094	0.1828
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.2094	0.1828
Brugia malayi	Melibiase family protein	0.0072	0.2488	0.2236
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.2094	0.1828
Schistosoma mansoni	survival motor neuron protein	0.0049	0.1506	0.224
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0023	0.0325	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.1506	0.1221

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.45 uM	Evaluated for inhibition of growth of CEM/VLB1000 cell line using multidrug resistance (MDR) potentiation assay	ChEMBL.	11128632
ED50 (functional)	= 0.45 uM	Evaluated for inhibition of growth of CEM/VLB1000 cell line using multidrug resistance (MDR) potentiation assay	ChEMBL.	11128632

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

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 143199