TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.685 | Formula: C26H54NO4P
H donors: 0 H acceptors: 2 LogP: 8.45 Rotable bonds: 20
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCCCCCCCCCCOP(=O)(OCC[N+]1(C)CCCCCCC1)[O-]
InChi: 1S/C26H54NO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-30-32(28,29)31-26-24-27(2)22-19-16-15-17-20-23-27/h3-26H2,1-2H3
InChiKey: HEEHGFBDVCHFPH-UHFFFAOYSA-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	unspecified product	0.0013	0.0086	0.5145
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0227	0.0227
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0167	0.7367
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0227	0.0227
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0167	0.0167
Brugia malayi	amine oxidase, flavin-containing family protein	0.0098	0.1234	1
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0098	0.1234	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0161	0.7073
Plasmodium vivax	hypothetical protein, conserved	0.0098	0.1234	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0133	0.0153
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0161	0.1301
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0227	0.184
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0098	0.1234	0.1423
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0098	0.1234	1
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0146	0.1181
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0167	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0098	0.1234	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0167	1
Mycobacterium tuberculosis	Possible oxidoreductase	0.0098	0.1234	0.1423
Schistosoma mansoni	amine oxidase	0.0098	0.1234	0.1234
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0227	0.0262
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0161	0.0161
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0086	0.5145
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0167	0.0167
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0133	0.0153
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0167	0.1355
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0098	0.1234	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1234	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0167	0.1355
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0167	0.0167
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0098	0.1234	0.1423
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0146	0.1181
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1234	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0161	0.1301
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0167	0.0167
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0167	0.0193
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0098	0.1234	0.1234
Leishmania major	UDP-galactopyranose mutase	0.0098	0.1234	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0227	0.0227
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0167	0.1355
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0167	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1234	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0227	0.0227
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0167	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0167	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0167	0.1355
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0161	0.9601
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0098	0.1234	0.1234
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0227	0.184
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0161	0.1301
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0167	0.0167
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0227	0.184
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0167	0.0167
Toxoplasma gondii	histone lysine-specific demethylase	0.0098	0.1234	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0146	0.1181
Schistosoma mansoni	ap endonuclease	0.0019	0.0161	0.0161
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0167	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1234	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0227	0.0227
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0227	0.0227
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0227	0.0227
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0161	0.0161
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0167	0.0167
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0227	0.0227
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0161	0.9601
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0161	0.1301
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0227	0.184
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0098	0.1234	1
Echinococcus multilocularis		0.0098	0.1234	0.1234
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0647	0.8672	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0161	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0161	0.1301
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0167	0.0193
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0146	0.1181
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0161	0.9601
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0227	0.0227
Brugia malayi	hypothetical protein	0.0098	0.1234	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0167	0.1355
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0098	0.1234	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0167	1
Plasmodium falciparum	protoporphyrinogen oxidase	0.0098	0.1234	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0146	0.0168
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0227	0.184
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0098	0.1234	1
Plasmodium vivax	hypothetical protein, conserved	0.0098	0.1234	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0098	0.1234	0.1234
Schistosoma mansoni	amine oxidase	0.0098	0.1234	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1234	1
Trypanosoma brucei	unspecified product	0.0019	0.0167	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0227	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0167	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0167	0.0193
Echinococcus granulosus	dna polymerase eta	0.0019	0.0167	0.0193
Onchocerca volvulus		0.0024	0.0227	0.184
Mycobacterium ulcerans	dehydrogenase	0.0098	0.1234	0.1234
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0146	0.0146
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0167	0.1355
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0227	0.0227
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0161	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0227	0.184
Mycobacterium ulcerans	oxidoreductase	0.0098	0.1234	0.1234
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0167	0.0167
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0167	0.1355
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0167	0.1355
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0098	0.1234	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0161	0.1301
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0161	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0227	0.184
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0167	0.1355
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0227	1
Brugia malayi	SWIRM domain containing protein	0.0098	0.1234	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0086	0.5145
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0161	0.1301
Mycobacterium ulcerans	monoamine oxidase	0.0098	0.1234	0.1234
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0167	0.1355
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0146	0.1181
Trypanosoma brucei	unspecified product	0.0013	0.0086	0.5145
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1234	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0161	0.0185
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0227	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0146	0.1181
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0161	0.1301
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0227	0.184
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0167	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0098	0.1234	0.1423
Echinococcus granulosus	protoporphyrinogen oxidase	0.0647	0.8672	1
Onchocerca volvulus		0.0098	0.1234	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0133	0.0153
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0167	0.1355
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0167	0.1355
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0227	0.184
Schistosoma mansoni	ap endonuclease	0.0019	0.0161	0.0161
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0086	0.5145
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0146	0.1181
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0227	0.0262
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0133	0.0153

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 38.6 uM	Cytotoxicity against human Jurkat cells after 72 hrs by MTT assay	ChEMBL.	19762125
IC50 (functional)	= 43.8 uM	Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay	ChEMBL.	19762125
IC50 (functional)	= 45.6 uM	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay	ChEMBL.	19762125
IC50 (functional)	= 53.3 uM	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	ChEMBL.	19762125
IC50 (functional)	= 55 uM	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	ChEMBL.	19762125
IC50 (functional)	= 55 uM	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	ChEMBL.	19762125
MFC (functional)	= 8 uM	Antifungal activity against Candida albicans CCM 8186 assessed as inhibition of colony formation after 24 hrs	ChEMBL.	19762125

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: CHEMBL576874

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 1072861