TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 787.816 | Formula: C43H38N3O8PS
H donors: 3 H acceptors: 5 LogP: 6.56 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1NC(=O)c1ccc(cc1)OP(=O)(OCc1ccccc1)O)CC(=O)NCc1cccc2c1cccc2
InChi: 1S/C43H38N3O8PS/c1-52-34-22-18-31(19-23-34)41-40(45-42(48)32-20-24-35(25-21-32)54-55(50,51)53-28-29-10-3-2-4-11-29)43(49)46(37-16-7-8-17-38(37)56-41)27-39(47)44-26-33-14-9-13-30-12-5-6-15-36(30)33/h2-25,40-41H,26-28H2,1H3,(H,44,47)(H,45,48)(H,50,51)
InChiKey: NSVYRYRJEHZHPS-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
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0097	0.0543	0.5
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0097	0.0543	0.0674
Echinococcus granulosus	sterol O acyltransferase 1	0.0991	0.7054	1
Onchocerca volvulus		0.0039	0.0121	0.1323
Schistosoma mansoni	zinc finger protein	0.0097	0.0543	0.0474
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0097	0.0543	0.0474
Loa Loa (eye worm)	aspartyl protease 6	0.0148	0.0914	0.1295
Onchocerca volvulus		0.0148	0.0914	1
Brugia malayi	Pepsin A precursor	0.0148	0.0914	0.5667
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0914	0.1295
Brugia malayi	hypothetical protein	0.0148	0.0914	0.5667
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0123	0.0732	0.0946
Toxoplasma gondii	aspartyl protease ASP1	0.046	0.3188	0.3835
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0148	0.0914	0.0848
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0148	0.0914	0.0848
Plasmodium vivax	plasmepsin IV, putative	0.046	0.3188	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0121	0.0171
Plasmodium falciparum	plasmepsin VII	0.0148	0.0914	0.1403
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0072	0.0102
Schistosoma mansoni	cathepsin D (A01 family)	0.1396	1	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0914	0.1295
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0123	0.0732	0.0946
Schistosoma mansoni	hypothetical protein	0.007	0.0344	0.0274
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.046	0.3188	0.3835
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.046	0.3188	0.4462
Plasmodium vivax	aspartyl proteinase, putative	0.0148	0.0914	0.1403
Leishmania major	glycerol uptake protein, putative	0.0097	0.0543	0.5
Toxoplasma gondii	aspartyl protease ASP3	0.039	0.2679	0.3098
Leishmania major	glycerol uptake protein, putative	0.0097	0.0543	0.5
Loa Loa (eye worm)	hhat protein	0.0097	0.0543	0.0769
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0148	0.0914	0.0848
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0097	0.0543	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0579	0.082
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0123	0.0732	0.0946
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0102	0.0579	0.3589
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0097	0.0543	0.0474
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0072	0.0447
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0097	0.0543	0.0674
Brugia malayi	MBOAT family protein	0.0097	0.0543	0.3365
Trypanosoma cruzi	GUP1, putative	0.0097	0.0543	0.5
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0225	0.1477	0.1415
Loa Loa (eye worm)	hypothetical protein	0.0894	0.635	0.9001
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1238	0.8852	0.8844
Schistosoma mansoni	sterol O-acyltransferase 1	0.0991	0.7054	0.7033
Toxoplasma gondii	aspartyl protease	0.0148	0.0914	0.0538
Onchocerca volvulus		0.0039	0.0121	0.1323
Leishmania major	glycerol uptake protein, putative	0.0097	0.0543	0.5
Schistosoma mansoni	hypothetical protein	0.0097	0.0543	0.0474
Leishmania major	glycerol uptake protein, putative	0.0097	0.0543	0.5
Schistosoma mansoni	memapsin-2 (A01 family)	0.0548	0.3826	0.3781
Trypanosoma brucei	glycerol uptake protein, putative	0.0097	0.0543	0.5
Plasmodium falciparum	plasmepsin IV	0.046	0.3188	1
Loa Loa (eye worm)	hypothetical protein	0.0991	0.7054	1
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0178	0.1135	0.704
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0148	0.0914	0.0848
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0097	0.0543	0.0769
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0097	0.0543	0.5
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0148	0.0914	0.5667
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0072	0.0447
Onchocerca volvulus		0.0148	0.0914	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0244	0.1612	0.2286
Loa Loa (eye worm)	MBOAT family protein	0.0097	0.0543	0.0769
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.1044	0.744	1
Loa Loa (eye worm)	hypothetical protein	0.0178	0.1135	0.1609
Plasmodium falciparum	plasmepsin VI	0.046	0.3188	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0543	0.0769
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0148	0.0914	0.0848
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0072	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0543	0.0769
Plasmodium falciparum	plasmepsin II	0.046	0.3188	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0148	0.0914	0.0848
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0097	0.0543	0.5
Treponema pallidum	alginate O-acetylation protein (algI)	0.0097	0.0543	0.5
Entamoeba histolytica	vacuolar protein sorting 26	0.0097	0.0543	0.5
Plasmodium vivax	aspartyl protease, putative	0.039	0.2679	0.8077
Echinococcus granulosus	tm gpcr rhodopsin	0.0517	0.3603	0.5057
Plasmodium falciparum	plasmepsin I	0.046	0.3188	1
Brugia malayi	hypothetical protein	0.0148	0.0914	0.5667
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0004	0.0006
Plasmodium vivax	aspartyl proteinase, putative	0.046	0.3188	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0097	0.0543	0.0674
Leishmania major	hypothetical protein, conserved	0.0097	0.0543	0.5
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0097	0.0543	0.0674
Trypanosoma cruzi	glycerol uptake protein, putative	0.0097	0.0543	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0097	0.0543	0.0674
Loa Loa (eye worm)	hypothetical protein	0.046	0.3188	0.4519
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0097	0.0543	0.0674
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0097	0.0543	0.0674
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0148	0.0914	0.0848
Leishmania major	glycerol uptake protein, putative	0.0097	0.0543	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0517	0.3603	0.5057
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0097	0.0543	0.0674
Brugia malayi	diacylglycerol acyltransferase	0.0097	0.0543	0.3365
Trypanosoma cruzi	GUP1, putative	0.0097	0.0543	0.5
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0039	0.0121	0.0749
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0039	0.0121	0.0749
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0097	0.0543	0.0674
Onchocerca volvulus		0.0039	0.0121	0.1323
Brugia malayi	MBOAT family protein	0.0097	0.0543	0.3365
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0148	0.0914	0.0848
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0097	0.0543	0.0674
Brugia malayi	aspartic protease BmAsp-1, identical	0.0148	0.0914	0.5667
Onchocerca volvulus		0.0039	0.0121	0.1323
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0097	0.0543	0.0769
Plasmodium falciparum	plasmepsin IX	0.039	0.2679	0.8077
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0097	0.0543	0.0474
Onchocerca volvulus		0.0039	0.0121	0.1323
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0102	0.0579	0.082
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0039	0.0121	0.0749
Plasmodium falciparum	plasmepsin V	0.0148	0.0914	0.1403
Trypanosoma cruzi	glycerol uptake protein, putative	0.0097	0.0543	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0244	0.1612	0.2286
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0097	0.0543	0.0674
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.046	0.3188	1
Plasmodium vivax	aspartyl protease, putative	0.039	0.2679	0.8077
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0097	0.0543	0.0674
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0097	0.0543	0.0674
Entamoeba histolytica	hypothetical protein, conserved	0.0097	0.0543	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0097	0.0543	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0543	0.0769
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.046	0.3188	0.4519
Brugia malayi	aspartic protease BmAsp-2, identical	0.0148	0.0914	0.5667
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0039	0.0121	0.0171
Plasmodium falciparum	plasmepsin VIII, putative	0.0148	0.0914	0.1403
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0123	0.0732	0.0665
Plasmodium vivax	aspartyl protease, putative	0.0148	0.0914	0.1403
Trypanosoma cruzi	glycerol uptake protein, putative	0.0097	0.0543	0.5
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0097	0.0543	0.0474
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.046	0.3188	0.4462
Brugia malayi	Hhat protein	0.0097	0.0543	0.3365
Plasmodium falciparum	plasmepsin X	0.039	0.2679	0.8077
Onchocerca volvulus		0.0097	0.0543	0.5938
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0004	0.0025
Trichomonas vaginalis	conserved hypothetical protein	0.0173	0.11	0.2106
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0123	0.0732	0.0946
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0097	0.0543	0.0474
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0097	0.0543	0.0674
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0102	0.0579	0.3589
Brugia malayi	MBOAT family protein	0.0097	0.0543	0.3365
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.0344	0.2135
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0123	0.0732	0.4542
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0148	0.0914	0.1295
Loa Loa (eye worm)	hypothetical protein	0.007	0.0344	0.0488
Entamoeba histolytica	hypothetical protein	0.0097	0.0543	0.5
Brugia malayi	MBOAT family protein	0.0097	0.0543	0.3365
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0097	0.0543	0.0674
Onchocerca volvulus		0.0039	0.0121	0.1323
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.046	0.3188	0.3138
Loa Loa (eye worm)	hhat protein	0.0097	0.0543	0.0769
Loa Loa (eye worm)	MBOAT family protein	0.0097	0.0543	0.0769
Echinococcus multilocularis	sterol O acyltransferase 1	0.0991	0.7054	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0148	0.0914	0.0538
Onchocerca volvulus		0.0039	0.0121	0.1323
Onchocerca volvulus		0.0039	0.0121	0.1323
Brugia malayi	MH2 domain containing protein	0.0244	0.1612	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0097	0.0543	0.5
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0097	0.0543	0.0474
Brugia malayi	MBOAT family protein	0.0097	0.0543	0.3365
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0123	0.0732	0.1038
Plasmodium falciparum	plasmepsin III	0.0148	0.0914	0.1403
Plasmodium vivax	plasmepsin V, putative	0.0148	0.0914	0.1403

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20 uM	Binding affinity was determined on Src protein tryrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution	ChEMBL.	11514153
IC50 (binding)	= 20 uM	Binding affinity was determined on Src protein tryrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution	ChEMBL.	11514153

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 109811