TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.483 | Formula: C25H26FN2O4-
H donors: 2 H acceptors: 5 LogP: 3.67 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H](C[C@H](/C=C/n1c(cc(c1c1ccc(cc1)F)c1ccccn1)C(C)C)O)CC(=O)[O-]
InChi: 1S/C25H27FN2O4/c1-16(2)23-15-21(22-5-3-4-11-27-22)25(17-6-8-18(26)9-7-17)28(23)12-10-19(29)13-20(30)14-24(31)32/h3-12,15-16,19-20,29-30H,13-14H2,1-2H3,(H,31,32)/p-1/b12-10+/t19-,20-/m1/s1
InChiKey: SWMDOQTXCVNFGS-FRBHRHKVSA-M

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
Toxoplasma gondii	ABC1 family protein	0.0078	0.0958	1
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.2818	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0958	0.1735
Brugia malayi	beta-lactamase family protein	0.0078	0.0958	0.1735
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0343	0.6621	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0736	0.1323
Schistosoma mansoni	hypothetical protein	0.0036	0.0041	0.0025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0265	0.0444
Onchocerca volvulus		0.0078	0.0958	0.1793
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0078	0.0958	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0958	0.1735
Echinococcus multilocularis	protein patched	0.0068	0.0736	0.254
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0078	0.0958	0.017
Brugia malayi	CHE-14 protein	0.0068	0.0736	0.1323
Echinococcus multilocularis	sterol regulatory element binding protein	0.0068	0.0736	0.254
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.2818	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0041	0.0025
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.094	0.0437
Onchocerca volvulus		0.0078	0.0958	0.1793
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0041	0.0025
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0078	0.0958	0.017
Leishmania major	hypothetical protein, conserved	0.0078	0.0958	0.0777
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.0801	0.8315
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0958	0.1735
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0265	0.0942
Trichomonas vaginalis	glutaminase, putative	0.0285	0.5388	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.0958	0.0475
Trichomonas vaginalis	set domain proteins, putative	0.0277	0.5214	0.9626
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0958	0.1735
Loa Loa (eye worm)	glutaminase	0.0285	0.5388	1
Onchocerca volvulus		0.0078	0.0958	0.1793
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0394	0.0683
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0265	0.0444
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0265	0.0852
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0078	0.0958	0.3333
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0958	0.0475
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0958	0.017
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0265	0.0852
Echinococcus multilocularis	protein dispatched 1	0.0068	0.0736	0.254
Echinococcus multilocularis	Niemann Pick C1 protein	0.0068	0.0736	0.254
Mycobacterium tuberculosis	Probable lipase LipD	0.0078	0.0958	0.017
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0071	0.0801	0.2771
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0958	0.017
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0394	0.0683
Brugia malayi	beta-lactamase	0.0078	0.0958	0.1735
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0801	0.1443
Mycobacterium tuberculosis	Probable lipase LipE	0.0078	0.0958	0.017
Brugia malayi	glutaminase DH11.1	0.0285	0.5388	1
Onchocerca volvulus		0.0277	0.5214	1
Mycobacterium ulcerans	beta-lactamase	0.0078	0.0958	0.0342
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.0958	0.1735
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0265	0.0444
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0028	0.0098
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.0958	1
Mycobacterium leprae	conserved hypothetical protein	0.0078	0.0958	0.5
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	0.2818	0.5206
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0165	0.2818	0.5206
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.2818	1
Echinococcus granulosus	Protein patched homolog 1	0.0068	0.0736	0.2613
Mycobacterium ulcerans	lipase LipD	0.0078	0.0958	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0958	0.1735
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0958	0.0475
Echinococcus granulosus	beta LACTamase domain containing family member	0.0078	0.0958	0.3398
Brugia malayi	beta-lactamase family protein	0.0078	0.0958	0.1735
Loa Loa (eye worm)	beta-lactamase	0.0078	0.0958	0.1735
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0068	0.0736	0.1323
Echinococcus granulosus	Niemann Pick C1 protein	0.0068	0.0736	0.2613
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.094	0.0437
Schistosoma mansoni	patched 1	0.0068	0.0736	0.1323
Trichomonas vaginalis	penicillin-binding protein, putative	0.0078	0.0958	0.0475
Schistosoma mansoni	glutaminase	0.0285	0.5388	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.2818	1
Mycobacterium tuberculosis	Probable hydrolase	0.0078	0.0958	0.017
Mycobacterium ulcerans	esterase/lipase LipP	0.0078	0.0958	0.0342
Brugia malayi	Pre-SET motif family protein	0.0243	0.4494	0.8331
Mycobacterium tuberculosis	Probable esterase LipL	0.0078	0.0958	0.017
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0394	0.0683
Echinococcus granulosus	sterol regulatory element binding protein	0.0068	0.0736	0.2613
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.094	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0165	0.2818	0.5206
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	0.2818	0.4398
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0265	0.0444
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0958	0.1735
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0265	0.0444
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0265	0.0942
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0078	0.0958	0.017
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0068	0.0736	0.1323
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0078	0.0958	0.1735
Loa Loa (eye worm)	glutaminase 2	0.0285	0.5388	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0394	0.0683
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.0801	0.2842
Trichomonas vaginalis	D-aminoacylase, putative	0.0078	0.0958	0.0475
Mycobacterium leprae	Probable lipase LipE	0.0078	0.0958	0.5
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.2818	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0078	0.0958	0.1735
Giardia lamblia	DNA repair protein RAD52	0.0343	0.6621	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.2818	1
Mycobacterium ulcerans	glutaminase	0.0285	0.5388	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0801	0.1443
Mycobacterium ulcerans	hypothetical protein	0.0078	0.0958	0.0342
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0243	0.4494	0.8331
Trichomonas vaginalis	esterase, putative	0.0078	0.0958	0.0475
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0078	0.0958	0.1735
Mycobacterium tuberculosis	Conserved protein	0.0078	0.0958	0.017

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.7 nM	Inhibitory concentration against 3-hydroxy-3-methylglutaryl-CoA reductase	ChEMBL.	15686906

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: 405707

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 317334