TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.421 | Formula: C20H25FN2O5
H donors: 2 H acceptors: 2 LogP: 1.43 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: NCCOCC1=NC(=C(C(/C/1=C(/OCC)\O)c1ccccc1F)C(=O)OC)C
InChi: 1S/C20H25FN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,25H,4,9-11,22H2,1-3H3/b20-18+
InChiKey: LMTRFDCZKQRTOU-CZIZESTLSA-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
Echinococcus multilocularis	CREB binding protein	0.0036	0.0767	0.0767
Loa Loa (eye worm)	phosphatidylinositol-specific phospholipase C	0.0016	0.011	0.011
Brugia malayi	glyceraldehyde 3-phosphate dehydrogenase	0.0046	0.1079	0.1079
Leishmania major	phosphatidylinositol-specific phospholipase-like protein	0.0015	0.008	0.0182
Loa Loa (eye worm)	Plcb4 protein	0.0035	0.0736	0.0736
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative	0.0046	0.1079	0.2452
Brugia malayi	Carboxylesterase family protein	0.0074	0.2002	0.2002
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0096	0.2742	0.6229
Trypanosoma brucei	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0096	0.274	0.6223
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2965	0.2965
Echinococcus granulosus	1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4	0.0036	0.0766	0.0799
Schistosoma mansoni	sumo-1-activating enzyme E1a	0.0044	0.1033	0.1033
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Toxoplasma gondii	hypothetical protein	0.0047	0.1131	0.2569
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0147	0.4402	1
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH2	0.0147	0.4402	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.008	0.008
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0766	0.0766
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0074	0.2006	0.2237
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2002	0.2002
Schistosoma mansoni	CREB-binding protein 2	0.0228	0.7033	0.7033
Trypanosoma brucei	beta lactamase	0.0074	0.2006	0.4556
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Echinococcus multilocularis	acetylcholinesterase	0.0074	0.2002	0.2002
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0766	0.0766
Brugia malayi	Variant SH3 domain containing protein	0.011	0.3185	0.3185
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0096	0.2739	0.6222
Echinococcus granulosus	carboxylesterase 5A	0.0074	0.2002	0.2088
Entamoeba histolytica	acetyltransferase, GNAT family	0.0085	0.2361	0.5363
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.011	0.3185	0.3185
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0154	0.4624	1
Brugia malayi	phospholipase C homolog	0.0026	0.0452	0.0452
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0147	0.4402	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2002	0.2002
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0318	1	1
Brugia malayi	Phosphatidylinositol-specific phospholipase C, X domain containing protein	0.0016	0.011	0.011
Treponema pallidum	glyceraldehyde 3-phosphate dehydrogenase (gap)	0.0147	0.4402	0.5
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0096	0.2739	0.6222
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0147	0.4402	0.4402
Echinococcus multilocularis	SUMO activating enzyme subunit 1	0.0047	0.1131	0.1131
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0096	0.2742	0.2742
Onchocerca volvulus		0.0036	0.0766	1
Brugia malayi	ThiF family protein	0.0047	0.1131	0.1131
Schistosoma mansoni	sumo-1-activating enzyme E1a	0.0047	0.1131	0.1131
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0208	0.0208
Loa Loa (eye worm)	hypothetical protein	0.0096	0.2742	0.2742
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0147	0.4402	0.4402
Schistosoma mansoni	phospholipase C-like protein 2 plc-L2	0.0026	0.0452	0.0452
Echinococcus granulosus	acetylcholinesterase	0.0074	0.2002	0.2088
Echinococcus multilocularis	carboxylesterase 5A	0.0074	0.2002	0.2002
Echinococcus multilocularis	1 phosphatidylinositol 4,5 bisphosphate	0.0036	0.0766	0.0766
Chlamydia trachomatis	glyceraldehyde-3-phosphate dehydrogenase	0.0147	0.4402	0.5
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0154	0.4624	1
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0102	0.2911	0.2911
Plasmodium falciparum	glyceraldehyde-3-phosphate dehydrogenase	0.0147	0.4402	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0096	0.2739	0.6222
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0096	0.2742	0.2861
Plasmodium falciparum	SUMO-activating enzyme subunit 1	0.0047	0.1131	0.2569
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0147	0.4402	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0147	0.4402	1
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0096	0.274	0.6223
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0147	0.4402	0.4402
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Loa Loa (eye worm)	acetyltransferase	0.0318	1	1
Plasmodium vivax	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.1131	0.1131
Loa Loa (eye worm)	carboxylesterase	0.0074	0.2002	0.2002
Brugia malayi	Carboxylesterase family protein	0.0074	0.2002	0.2002
Brugia malayi	TAZ zinc finger family protein	0.0228	0.7033	0.7033
Onchocerca volvulus		0.0036	0.0766	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Schistosoma mansoni	CREB-binding protein 1 (SmCBP1)	0.0228	0.7033	0.7033
Echinococcus multilocularis	acetylcholinesterase	0.0074	0.2002	0.2002
Echinococcus multilocularis	glyceraldehyde 3 phosphate dehydrogenase	0.0147	0.4402	0.4402
Leishmania major	phosphoinositide-specific phospholipase C, putative	0.0015	0.008	0.0182
Giardia lamblia	Glyceraldehyde 3-phosphate dehydrogenase	0.0147	0.4402	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0096	0.2739	0.2857
Toxoplasma gondii	phosphoinositide phospholipase PIPLC	0.0016	0.011	0.025
Plasmodium vivax	ubiquitin activating enzyme, putative	0.0047	0.1131	0.2569
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0096	0.2739	0.6222
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0046	0.1079	0.2452
Echinococcus multilocularis	CREB binding protein	0.0036	0.0767	0.0767
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0147	0.4402	0.4593
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	0.0013	0.0003	0.0006
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative	0.0046	0.1079	0.2452
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Echinococcus granulosus	CREB binding protein	0.0036	0.0767	0.0801
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative	0.0046	0.1079	0.2452
Leishmania major	phospholipase c-like protein	0.0016	0.011	0.025
Echinococcus granulosus	glyceraldehyde 3 phosphate dehydrogenase	0.0147	0.4402	0.4593
Trypanosoma cruzi	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0096	0.274	0.6223
Echinococcus granulosus	CREB binding protein	0.0036	0.0767	0.0801
Plasmodium vivax	phospholipase C-like, putative	0.0015	0.008	0.0182
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, cytosolic	0.0147	0.4402	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0318	1	1
Trypanosoma brucei	phosphoinositide-specific phospholipase C	0.0016	0.011	0.025
Plasmodium falciparum	histone acetyltransferase GCN5	0.0085	0.2361	0.5363
Schistosoma mansoni	phospholipase C beta	0.0035	0.0736	0.0736
Echinococcus multilocularis	CREB binding protein	0.0158	0.4773	0.4773
Trypanosoma cruzi	phosphoinositide-specific phospholipase C, putative	0.0016	0.011	0.025
Brugia malayi	Phosphatidylinositol-specific phospholipase C, X domain containing protein	0.0015	0.008	0.008
Trypanosoma brucei	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0147	0.4402	1
Echinococcus granulosus	CREB binding protein	0.0228	0.7033	0.7337
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0306	0.9586	1
Brugia malayi	1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4	0.0035	0.0736	0.0736
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0096	0.2742	0.2742
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0147	0.4402	1
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Trypanosoma cruzi	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0046	0.1079	0.2452
Leishmania major	glyceraldehyde 3-phosphate dehydrogenase, glycosomal	0.0147	0.4402	1
Plasmodium falciparum	phosphoinositide-specific phospholipase C	0.0015	0.008	0.0182
Echinococcus granulosus	acetylcholinesterase	0.0074	0.2002	0.2088
Wolbachia endosymbiont of Brugia malayi	glyceraldehyde-3-phosphate dehydrogenase, GapA	0.0147	0.4402	0.5
Echinococcus granulosus	SUMO activating enzyme subunit 1	0.0047	0.1131	0.118
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0147	0.4402	0.4402
Brugia malayi	Glyceraldehyde 3-phosphate dehydrogenase	0.0051	0.1248	0.1248
Echinococcus granulosus	CREB binding protein	0.0143	0.4277	0.4462
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Loa Loa (eye worm)	CBP-B	0.016	0.4836	0.4836
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0074	0.2006	1
Loa Loa (eye worm)	glyceraldehyde-3-phosphate dehydrogenase	0.0102	0.2911	0.2911
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.2002	0.2002
Giardia lamblia	Glyceraldehyde 3-phosphate dehydrogenase	0.0096	0.274	0.1855
Entamoeba histolytica	glyceraldehyde-3-phosphate dehydrogenase, putative	0.0147	0.4402	1
Mycobacterium ulcerans	glyceraldehyde 3-phosphate dehydrogenase Gap	0.0147	0.4402	0.9152
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0096	0.2742	0.6229
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0147	0.4402	0.4402
Leishmania major	glyceraldehyde-3-phosphate dehydrogenase-like protein	0.0096	0.274	0.6223
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0096	0.2739	0.6222
Trichomonas vaginalis	glyceraldehyde 3-phosphate dehydrogenase, putative	0.0051	0.1248	0.2835
Schistosoma mansoni	glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)	0.0147	0.4402	0.4402
Loa Loa (eye worm)	glyceraldehyde 3-phosphate dehydrogenase	0.0096	0.2742	0.2742
Trichomonas vaginalis	histone acetyltransferase gcn5, putative	0.0013	0.0003	0.0006
Loa Loa (eye worm)	acetylcholinesterase 1	0.0074	0.2002	0.2002
Echinococcus multilocularis	CREB binding protein	0.0036	0.0767	0.0767
Toxoplasma gondii	glyceraldehyde-3-phosphate dehydrogenase GAPDH1	0.0147	0.4402	1

Activities

Activity type	Activity value	Assay description	Source	Reference
-Log IC25 (functional)	= 6.6	Negative inotropy measured as the concentration required to depress contraction in the isolated Langendorff-perfused guinea pig heart by 25%	ChEMBL.	2943898
-Log IC50 (functional)	= 7.8	In vitro calcium antagonist activity was assessed against calcium induced constriction of potassium-depolarized rat aorta	ChEMBL.	2943898

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: CHEMBL297871

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 69549