TDR Targets

Basic information

Technical information

TDR Targets ID: 207526
Name: 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phen oxybenzene
MW: 348.373 | Formula: C19H25O4P
H donors: 0 H acceptors: 1 LogP: 4.11 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCP(=O)(OCc1cccc(c1)Oc1ccccc1)OCC
InChi: 1S/C19H25O4P/c1-3-5-14-24(20,21-4-2)22-16-17-10-9-13-19(15-17)23-18-11-7-6-8-12-18/h6-13,15H,3-5,14,16H2,1-2H3
InChiKey: HLAIKZZXNZXXOQ-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

1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxy-benzene
1-[(butyl-ethoxyphosphoryl)oxymethyl]-3-(phenoxy)benzene
1-[(butyl-ethoxy-phosphoryl)oxymethyl]-3-(phenoxy)benzene
AIDS-212309
AIDS212309
Phosphonic acid, butyl-, ethyl (3-phenoxyphenyl)methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mycobacterium tuberculosis	Secreted antigen 85-C FbpC (85C) (antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-binding protein C)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium leprae	SECRETED ANTIGEN 85-C FBPC (85C) (ANTIGEN 85 COMPLEX C) (AG58C) (MYCOLYL TRANSFERASE 85C) (FIBRONECTIN-BINDING PROTEIN C)	Get druggable targets OG5_237839	All targets in OG5_237839
Mycobacterium tuberculosis	Secreted antigen 85-C FbpC (85C) (antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-binding protein C)	Get druggable targets OG5_237839	All targets in OG5_237839
Mycobacterium ulcerans	secreted antigen 85-C FbpC	Get druggable targets OG5_237839	All targets in OG5_237839

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	Esterase D	0.0043	0.02	0.2176
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0494	0.5375
Toxoplasma gondii	peptidase family M13 protein	0.0096	0.0729	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0078	0.0546	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0207	0.2257
Brugia malayi	hypothetical protein	0.0027	0.0035	0.0383
Mycobacterium ulcerans	zinc metalloprotease	0.0096	0.0729	0.0623
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0049	0.0252	0.0361
Schistosoma mansoni	hypothetical protein	0.0025	0.0017	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0477	0.5193
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0143	0.0693
Trichomonas vaginalis	inositol monophosphatase, putative	0.0078	0.0546	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0038	0.0143	0.2115
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0113	0.1233
Echinococcus granulosus	inositol monophosphatase 1	0.0078	0.0546	0.0632
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0038	0.0143	0.003
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0143	0.2115
Mycobacterium tuberculosis	Secreted antigen 85-a FbpA (mycolyl transferase 85A) (fibronectin-binding protein A) (antigen 85 complex A)	0.0043	0.02	0.0088
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0143	1
Mycobacterium tuberculosis	Possible conserved membrane protein	0.0043	0.02	0.0088
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0096	0.0729	0.1046
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0113	0.7223
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0038	0.0143	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0143	0.0044
Brugia malayi	beta-lactamase family protein	0.0035	0.0113	0.1233
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0038	0.0143	0.2115
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0113	0.0163
Brugia malayi	Peptidase family M13 containing protein	0.0096	0.0729	0.7928
Schistosoma mansoni	hypothetical protein	0.0025	0.0017	0.0024
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0078	0.0546	0.0438
Echinococcus granulosus	S formylglutathione hydrolase	0.0043	0.02	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0243	0.264
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0038	0.0143	0.003
Schistosoma mansoni	ap endonuclease	0.0038	0.0143	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0477	0.5193
Brugia malayi	beta-lactamase	0.0035	0.0113	0.1233
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0113	0.1233
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0113	0.1233
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0113	0.1233
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0113	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0494	0.5375
Echinococcus multilocularis	endothelin converting enzyme 1	0.0096	0.0729	0.0898
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0207	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0494	0.5375
Mycobacterium leprae	SECRETED ANTIGEN 85-B FBPB (85B) (ANTIGEN 85 COMPLEX B) (MYCOLYL TRANSFERASE 85B) (FIBRONECTIN-BINDING PROTEIN B) (EXTRACELLULAR	0.0043	0.02	0.0088
Echinococcus granulosus	endothelin converting enzyme 1	0.0096	0.0729	0.0898
Mycobacterium ulcerans	hypothetical protein	0.0043	0.02	0.0088
Schistosoma mansoni	hypothetical protein	0.0025	0.0017	0.0024
Mycobacterium tuberculosis	Secreted antigen 85-B FbpB (85B) (antigen 85 complex B) (mycolyl transferase 85B) (fibronectin-binding protein B) (extracellular	0.0043	0.02	0.0088
Schistosoma mansoni	ap endonuclease	0.0038	0.0143	0.0206
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.1989	0.1897
Schistosoma mansoni	hypothetical protein	0.0025	0.0017	0.0024
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0096	0.0729	0.7928
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0049	0.0252	0.0361
Loa Loa (eye worm)	inositol-1	0.0078	0.0546	0.5942
Onchocerca volvulus		0.0048	0.0243	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0078	0.0546	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0729	0.7928
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0035	0.0383
Brugia malayi	beta-lactamase family protein	0.0035	0.0113	0.1233
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0207	0.0298
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0207	0.0298
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0113	0.1233
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0049	0.0252	0.0361
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0207	0.0137
Schistosoma mansoni	inositol monophosphatase	0.0078	0.0546	0.0784
Mycobacterium ulcerans	hypothetical protein	0.0043	0.02	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0113	0.1233
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0071	0.0477	0.5193
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0025	0.0017	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0477	0.5193
Brugia malayi	MH2 domain containing protein	0.0115	0.0919	1
Toxoplasma gondii	exonuclease III APE	0.0038	0.0143	0.1558
Schistosoma mansoni	neprilysin	0.0025	0.0017	0.0024
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.007	0.0465	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0113	0.1233
Mycobacterium tuberculosis	Secreted MPT51/MPB51 antigen protein FbpD (MPT51/MPB51 antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-bind	0.0043	0.02	0.0088
Mycobacterium ulcerans	secreted antigen 85-C FbpC	0.1023	1	1
Mycobacterium ulcerans	hypothetical protein	0.0043	0.02	0.0088
Mycobacterium ulcerans	secreted Mpt51/Mpb51 antigen protein FbpD	0.0043	0.02	0.0088
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0078	0.0546	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0207	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0477	0.5193
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0078	0.0546	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0113	0.1528
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0071	0.0477	0.5193
Schistosoma mansoni	inositol monophosphatase	0.0078	0.0546	0.0784
Mycobacterium ulcerans	secreted antigen 85-A FbpA	0.0043	0.02	0.0088
Mycobacterium tuberculosis	Conserved hypothetical membrane protein	0.0043	0.02	0.0088
Mycobacterium tuberculosis	Probable conserved exported protein	0.0043	0.02	0.0088
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0113	0.1233
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0143	0.1559
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0078	0.0546	1
Schistosoma mansoni	hypothetical protein	0.0025	0.0017	0.0024
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0113	0.1528
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0207	0.0137
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.007	0.0465	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0729	0.7928
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0113	0.0163
Mycobacterium leprae	probable zinc metalloprotease	0.0096	0.0729	0.0623
Trichomonas vaginalis	ap endonuclease, putative	0.0038	0.0143	0.0693
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.0919	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0078	0.0546	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0494	0.5375
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.0143	0.5
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0494	0.5375
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0078	0.0546	1
Mycobacterium tuberculosis	Conserved protein	0.0043	0.02	0.0088
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0049	0.0252	0.0361
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0096	0.0729	0.0623
Mycobacterium ulcerans	secreted antigen 85-B FbpB	0.0043	0.02	0.0088
Brugia malayi	Inositol-1	0.0078	0.0546	0.5942
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0078	0.0546	0.7368
Echinococcus granulosus	microtubule associated protein 2	0.072	0.6968	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0078	0.0546	0.0632
Toxoplasma gondii	ABC1 family protein	0.0035	0.0113	0.1126
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0143	1
Mycobacterium tuberculosis	Secreted antigen 85-C FbpC (85C) (antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-binding protein C)	0.1023	1	1
Mycobacterium ulcerans	hypothetical protein	0.0043	0.02	0.0088
Entamoeba histolytica	endo-1,4-beta-xylanase, putative	0.0043	0.02	0.1406
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0038	0.0143	0.2115
Mycobacterium leprae	Secreted antigen 85A FbpA (mycolyl transferase 85A) (fibronectin-binding protein A) (antigen 85 complex A)	0.0043	0.02	0.0088
Schistosoma mansoni	hypothetical protein	0.0025	0.0017	0.0024
Loa Loa (eye worm)	esterase D	0.0043	0.02	0.2176
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0494	0.5375
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0078	0.0546	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.0919	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0207	0.0298
Schistosoma mansoni	microtubule-associated protein tau	0.072	0.6968	1
Echinococcus multilocularis	microtubule associated protein 2	0.072	0.6968	1
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0049	0.0252	0.0361
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0143	0.1559
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0207	0.2257
Echinococcus multilocularis	S formylglutathione hydrolase	0.0043	0.02	0.0126
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0113	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0729	0.7928
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0113	0.1233
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0143	0.0044

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.01 uM	In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis	ChEMBL.	15177473
IC50 (binding)	= 2.01 uM	In vitro concentration required to inhibit antigen 85C mycolyltransferase activity in Mycobaterium tuberculosis	ChEMBL.	15177473

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

PubChem: 5272052

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 207526