TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.389 | Formula: C21H23N2O9P
H donors: 1 H acceptors: 4 LogP: 0.6 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CCc1cccc2c1OP(=O)(OCC1C=CC(O1)n1cc(C)c(=O)[nH]c1=O)OC2
InChi: 1S/C21H23N2O9P/c1-13-10-23(21(26)22-20(13)25)17-8-7-16(31-17)12-30-33(27)29-11-15-5-3-4-14(19(15)32-33)6-9-18(24)28-2/h3-5,7-8,10,16-17H,6,9,11-12H2,1-2H3,(H,22,25,26)
InChiKey: XSWZYHFLZDMZMT-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	butyrylcholinesterase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Acetylcholinesterase 1 precursor, putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	carboxylesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	carboxylesterase 5A	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus multilocularis	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Echinococcus granulosus	acetylcholinesterase	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma japonicum	ko:K01049 acetylcholinesterase [EC3.1.1.7], putative	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	Get druggable targets OG5_126875	All targets in OG5_126875
Brugia malayi	Carboxylesterase family protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126875	All targets in OG5_126875
Loa Loa (eye worm)	acetylcholinesterase 1	Get druggable targets OG5_126875	All targets in OG5_126875

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carboxylesterase family protein	butyrylcholinesterase	602 aa	546 aa	30.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.1166	0.2597
Echinococcus granulosus	L aminoadipate semialdehyde	0.0096	0.18	0.18
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0467	0.0611
Trichomonas vaginalis	set domain proteins, putative	0.0274	0.6145	1
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0109	0.2119	0.3121
Loa Loa (eye worm)	hypothetical protein	0.0096	0.18	0.3001
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0467	0.0611
Echinococcus multilocularis	carboxylesterase 5A	0.0082	0.1451	0.1451
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0096	0.18	0.3001
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1451	0.1451
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0268	0.5996	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0467	0.0611
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0467	0.0611
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.1166	0.9866
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0027	0.011	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0293	0.0653
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0467	0.0611
Echinococcus multilocularis	kinesin family 1	0.0237	0.5242	0.5242
Trichomonas vaginalis	CAMK family protein kinase	0.0109	0.2119	0.291
Brugia malayi	Pre-SET motif family protein	0.0241	0.5332	0.8893
Onchocerca volvulus		0.0274	0.6145	1
Brugia malayi	follicle stimulating hormone receptor	0.0268	0.5996	1
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.1166	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0293	0.0653
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0293	0.1732
Plasmodium vivax	kinesin-5	0.0031	0.0202	0.2568
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0071	0.118	1
Trichomonas vaginalis	CAMK family protein kinase	0.0109	0.2119	0.291
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0467	0.0779
Echinococcus granulosus	kinesin family 1	0.0237	0.5242	0.5242
Trypanosoma brucei	polo-like protein kinase	0.0109	0.2119	1
Trichomonas vaginalis	CAMK family protein kinase	0.0109	0.2119	0.291
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0467	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0109	0.2119	1
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1451	0.1451
Mycobacterium ulcerans	lipase LipD	0.0042	0.0467	0.3335
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0027	0.011	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.1166	0.5253
Echinococcus multilocularis	expressed protein	0.0431	1	1
Echinococcus granulosus	acetylcholinesterase	0.0082	0.1451	0.1451
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.1166	0.9866
Trichomonas vaginalis	CAMK family protein kinase	0.0109	0.2119	0.291
Echinococcus granulosus	carboxylesterase 5A	0.0082	0.1451	0.1451
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0109	0.2119	0.3535
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.1166	0.1166
Brugia malayi	Carboxylesterase family protein	0.0082	0.1451	0.242
Trypanosoma cruzi	polo-like protein kinase, putative	0.0109	0.2119	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0062	0.0962	0.1604
Brugia malayi	Carboxylesterase family protein	0.0082	0.1451	0.242
Brugia malayi	serine/threonine-protein kinase plk-2	0.0109	0.2119	0.3535
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.0262	0.0262
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.1166	0.2597
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.1166	0.1166
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.1166	0.9866
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0071	0.118	0.1831
Schistosoma mansoni	kinesin eg-5	0.0031	0.0202	0.045
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0266	0.5951	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0467	0.0611
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0293	0.0653
Onchocerca volvulus		0.0096	0.18	0.2574
Schistosoma mansoni	kinase	0.0055	0.0806	0.1796
Onchocerca volvulus		0.0042	0.0467	0.0297
Plasmodium vivax	SET domain protein, putative	0.0035	0.0293	0.5125
Plasmodium falciparum	kinesin-5	0.0031	0.0202	1
Echinococcus multilocularis	acetylcholinesterase	0.0082	0.1451	0.1451
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0467	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0467	0.0779
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0293	0.0653
Trichomonas vaginalis	CAMK family protein kinase	0.0109	0.2119	0.291
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0293	0.0293
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0467	0.0611
Trichomonas vaginalis	CAMK family protein kinase	0.0054	0.0771	0.0535
Toxoplasma gondii	kinesin motor domain-containing protein	0.0031	0.0202	0.0868
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0467	0.3335
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0467	0.0779
Toxoplasma gondii	ABC1 family protein	0.0042	0.0467	0.338
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0082	0.1451	0.3232
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0071	0.118	0.118
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0293	0.0293
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0109	0.2119	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0467	0.1041
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0109	0.2119	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0071	0.118	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0467	0.0467
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0096	0.18	0.18
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0467	0.0611
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0467	0.0611
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0071	0.118	0.2629
Trichomonas vaginalis	CAMK family protein kinase	0.0054	0.0771	0.0535
Loa Loa (eye worm)	carboxylesterase	0.0082	0.1451	0.242
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0109	0.2119	0.2119
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0467	0.1776
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0467	0.0611
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0241	0.5332	0.8893
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0071	0.118	0.1968
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0467	0.1041
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0467	0.3335
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0467	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0467	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1451	0.242
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0031	0.0202	0.0337
Loa Loa (eye worm)	acetylcholinesterase 1	0.0082	0.1451	0.242
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0467	0.0779
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0467	0.3335
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0071	0.118	0.118
Trichomonas vaginalis	CAMK family protein kinase	0.0109	0.2119	0.291
Onchocerca volvulus		0.0042	0.0467	0.0297
Brugia malayi	Pre-SET motif family protein	0.0035	0.0293	0.0489
Schistosoma mansoni	hypothetical protein	0.0206	0.449	1
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0027	0.011	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0467	0.0779
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0293	0.0293
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0109	0.2119	0.2119
Brugia malayi	Kinesin motor domain containing protein	0.0031	0.0202	0.0337
Brugia malayi	beta-lactamase family protein	0.0042	0.0467	0.0779
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1451	0.242
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0293	0.0489
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0467	0.0779
Onchocerca volvulus		0.0042	0.0467	0.0297
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0467	0.3335
Schistosoma mansoni	serine/threonine protein kinase	0.0109	0.2119	0.4721
Brugia malayi	beta-lactamase family protein	0.0042	0.0467	0.0779
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.007	0.1166	0.1807
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0467	0.0467
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0096	0.18	0.4008
Brugia malayi	beta-lactamase	0.0042	0.0467	0.0779
Giardia lamblia	Kinase, PLK	0.0109	0.2119	1
Trichomonas vaginalis	CAMK family protein kinase	0.0109	0.2119	0.291
Leishmania major	hypothetical protein, conserved	0.0042	0.0467	0.1776
Entamoeba histolytica	kinesin, putative	0.0031	0.0202	0.0456
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0467	0.0779
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0071	0.118	0.5325
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0467	0.0779

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.16 uM	Anti-HIV-1 activity tested in human lymphocytic CEM cells	ChEMBL.	15139762
EC50 (functional)	= 0.16 uM	Anti-HIV-1 activity tested in human lymphocytic CEM cells	ChEMBL.	15139762
IC50 (binding)	= 2.7 uM	Inhibitory activity towards human butrylcholinesterase	ChEMBL.	15139762
IC50 (binding)	= 2.7 uM	Inhibitory activity towards human butrylcholinesterase	ChEMBL.	15139762
IC50 (binding)	> 50 uM	Inhibitory activity towards Electrophorus electricus acetylcholinesterase	ChEMBL.	15139762
IC50 (binding)	> 50 uM	Inhibitory activity towards Electrophorus electricus acetylcholinesterase	ChEMBL.	15139762

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15139762

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: CHEMBL95465

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 161161