TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 704.697 | Formula: C37H56BrNO3P2
H donors: 1 H acceptors: 1 LogP: 10.54 Rotable bonds: 22
Rule of 5 violations (Lipinski): 2
SMILES: CCOP(=O)(C(NCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)OCC.[Br-]
InChi: 1S/C37H56NO3P2.BrH/c1-5-40-43(39,41-6-2)37(3,4)38-32-24-13-11-9-7-8-10-12-14-25-33-42(34-26-18-15-19-27-34,35-28-20-16-21-29-35)36-30-22-17-23-31-36;/h15-23,26-31,38H,5-14,24-25,32-33H2,1-4H3;1H/q+1;/p-1
InChiKey: KDABBRKWBLQTQB-UHFFFAOYSA-M

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
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0435	0.0403
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0629	0.0629
Brugia malayi	Hhat protein	0.0024	0.0629	0.0598
Trypanosoma brucei	glycerol uptake protein, putative	0.0024	0.0629	1
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0028	0.0776	0.0745
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0435	0.6737
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0028	0.0776	0.0745
Entamoeba histolytica	vacuolar protein sorting 26	0.0024	0.0629	1
Trichomonas vaginalis	protein disulfide isomerase, putative	0.0008	0.0033	0.0006
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0776	0.0776
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0024	0.0629	0.0598
Echinococcus multilocularis	expressed protein	0.0019	0.0449	0.0417
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0435	0.5
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0024	0.0629	0.0629
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0435	0.6739
Trypanosoma cruzi	GUP1, putative	0.0024	0.0629	0.8029
Leishmania major	glycerol uptake protein, putative	0.0024	0.0629	1
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0024	0.0629	0.8029
Echinococcus multilocularis	follistatin	0.0019	0.0449	0.0417
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0629	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0629	1
Brugia malayi	sodium-independent organic anion transporter family protein	0.0028	0.0776	0.0745
Trichomonas vaginalis	protein disulfide isomerase, putative	0.0008	0.0033	0.0006
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0019	0.0449	0.5598
Schistosoma mansoni	follistatin	0.0019	0.0449	0.0417
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0024	0.0629	0.0598
Onchocerca volvulus	Putative organic anion transporter	0.0028	0.0776	1
Brugia malayi	hypothetical protein	0.0028	0.0776	0.0745
Trichomonas vaginalis	porcupine, putative	0.0024	0.0629	1
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0024	0.0629	1
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0024	0.0629	0.0598
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0024	0.0629	0.0598
Loa Loa (eye worm)	hhat protein	0.0024	0.0629	0.0629
Toxoplasma gondii	transporter, major facilitator family protein	0.0028	0.0776	1
Echinococcus granulosus	follistatin	0.0019	0.0449	0.0417
Trypanosoma brucei	glycerol uptake protein, putative	0.0024	0.0629	1
Brugia malayi	sodium-independent organic anion transporter family protein	0.0028	0.0776	0.0745
Onchocerca volvulus		0.0028	0.0776	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0024	0.0629	1
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0024	0.0629	0.0598
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0435	0.0435
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0019	0.0449	0.0417
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0435	0.6737
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0435	0.6737
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0776	0.0776
Toxoplasma gondii	protease inhibitor PI2	0.0019	0.0449	0.5598
Onchocerca volvulus		0.0028	0.0776	1
Echinococcus multilocularis	zinc finger protein	0.0257	0.9116	0.9113
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0435	0.6739
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0629	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0629	0.0629
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0776	0.0776
Brugia malayi	MBOAT family protein	0.0024	0.0629	0.0598
Schistosoma mansoni	agrin	0.0019	0.0449	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0449	0.0449
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0028	0.0776	0.0776
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0024	0.0629	0.0598
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0435	0.5409
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0019	0.0449	0.5598
Trypanosoma cruzi	GUP1, putative	0.0024	0.0629	0.8029
Onchocerca volvulus		0.0028	0.0776	1
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0024	0.0629	0.8029
Entamoeba histolytica	hypothetical protein	0.0024	0.0629	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0435	1
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0024	0.0629	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.0024	0.0629	0.8029
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0776	0.0776
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0024	0.0629	0.0598
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0435	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0024	0.0629	0.0598
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0024	0.0629	0.0598
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0024	0.0629	0.0598
Onchocerca volvulus	Putative organic anion transporter	0.0028	0.0776	1
Brugia malayi	diacylglycerol acyltransferase	0.0024	0.0629	0.0598
Echinococcus multilocularis	agrin	0.0019	0.0449	0.0417
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0435	0.6737
Onchocerca volvulus		0.0028	0.0776	1
Onchocerca volvulus		0.0024	0.0629	0.5521
Schistosoma mansoni	organic anion transporter	0.0028	0.0776	0.0745
Trypanosoma cruzi	glycerol uptake protein, putative	0.0024	0.0629	0.8029
Loa Loa (eye worm)	agrin synaptic family protein	0.0019	0.0449	0.0449
Echinococcus granulosus	zinc finger protein	0.0257	0.9116	0.9113
Loa Loa (eye worm)	protein disulfide isomerase	0.0008	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0776	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0776	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0776	0.0776
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0024	0.0629	0.0598
Schistosoma mansoni	organic anion transporter	0.0028	0.0776	0.0745
Brugia malayi	MBOAT family protein	0.0024	0.0629	0.0598
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0024	0.0629	0.0598
Brugia malayi	SPARC precursor	0.0019	0.0449	0.0417
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0028	0.0776	0.0745
Schistosoma mansoni	ap endonuclease	0.0019	0.0435	0.0403
Entamoeba histolytica	hypothetical protein, conserved	0.0024	0.0629	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0449	0.0449
Echinococcus granulosus	agrin	0.0019	0.0449	0.0417
Loa Loa (eye worm)	hhat protein	0.0024	0.0629	0.0629
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0019	0.0449	0.5598
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0024	0.0629	0.0598
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0024	0.0629	0.0598
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0024	0.0629	1
Loa Loa (eye worm)	MBOAT family protein	0.0024	0.0629	0.0629
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0019	0.0449	0.0417
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0019	0.0449	0.5598
Leishmania major	glycerol uptake protein, putative	0.0024	0.0629	1
Schistosoma mansoni	hypothetical protein	0.0024	0.0629	0.0598
Leishmania major	hypothetical protein, conserved	0.0024	0.0629	1
Loa Loa (eye worm)	transglutaminase	0.0008	0.0033	0.0033
Toxoplasma gondii	hypothetical protein	0.0024	0.0629	0.8029
Brugia malayi	sodium-independent organic anion transporter family protein	0.0028	0.0776	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0629	0.0629
Onchocerca volvulus	Putative organic anion transporter	0.0028	0.0776	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.0024	0.0629	0.8029
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0449	0.0449
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0024	0.0629	0.0629
Echinococcus multilocularis	sterol O acyltransferase 1	0.0024	0.0629	0.0598
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0024	0.0629	0.0598
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0024	0.0629	0.0598
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0435	0.5409
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0019	0.0449	0.0417
Loa Loa (eye worm)	Pdia4 protein	0.0008	0.0033	0.0033
Trichomonas vaginalis	protein disulfide isomerase, putative	0.0008	0.0033	0.0006
Echinococcus granulosus	sterol O acyltransferase 1	0.0024	0.0629	0.0598
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0024	0.0629	1
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0019	0.0449	0.0417
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0435	0.0403
Trypanosoma cruzi	MFS transporter, putative	0.0028	0.0776	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0024	0.0629	1
Leishmania major	glycerol uptake protein, putative	0.0024	0.0629	1
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.0019	0.0449	0.0449
Schistosoma mansoni	sterol O-acyltransferase 1	0.0024	0.0629	0.0598
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0435	0.6737
Brugia malayi	secreted modular calcium-binding protein 1	0.0019	0.0449	0.0417
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0629	0.0629
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0024	0.0629	0.0598
Leishmania major	glycerol uptake protein, putative	0.0024	0.0629	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0024	0.0629	0.0598
Brugia malayi	hypothetical protein	0.0028	0.0776	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0449	0.0449
Treponema pallidum	alginate O-acetylation protein (algI)	0.0024	0.0629	1
Brugia malayi	prostaglandin transporter	0.0028	0.0776	0.0745
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0435	0.0403
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0028	0.0776	0.0745
Schistosoma mansoni	ap endonuclease	0.0019	0.0435	0.0403
Brugia malayi	MBOAT family protein	0.0024	0.0629	0.0598
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0024	0.0629	0.0598
Onchocerca volvulus		0.0028	0.0776	1
Brugia malayi	MBOAT family protein	0.0024	0.0629	0.0598
Toxoplasma gondii	exonuclease III APE	0.0019	0.0435	0.5409
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0435	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0024	0.0629	0.0629
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0024	0.0629	0.0598
Leishmania major	glycerol uptake protein, putative	0.0024	0.0629	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 44.7 IU	Cytotoxicity against mouse 3T3 cells assessed as LDH release per mg of protein at LD10 concentration after 1 hr by spectrophotometric analysis	ChEMBL.	23437893

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: CHEMBL2324920

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 1728869