TDR Targets

Basic information

Technical information

TDR Targets ID: 1060937
Name: (3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxy butyl)benzimidazol-2-yl]methyl]pyrrolo[5,4-b] pyridin-2-one
MW: 411.429 | Formula: C21H22FN5O3
H donors: 1 H acceptors: 4 LogP: 2.1 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OCCCCn1c(CN2c3ncccc3/C(=N\OCCF)/C2=O)nc2c1cccc2
InChi: 1S/C21H22FN5O3/c22-9-13-30-25-19-15-6-5-10-23-20(15)27(21(19)29)14-18-24-16-7-1-2-8-17(16)26(18)11-3-4-12-28/h1-2,5-8,10,28H,3-4,9,11-14H2/b25-19+
InChiKey: MLJMXQOBSLWQPB-NCELDCMTSA-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

(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)-2-benzimidazolyl]methyl]-2-pyrrolo[5,4-b]pyridinone

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 granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0085	0.0098
Chlamydia trachomatis	glycogen phosphorylase	0.0609	0.3454	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0085	0.011
Schistosoma mansoni	glycogen phosphorylase	0.0609	0.3454	0.4016
Echinococcus multilocularis	lamin dm0	0.0054	0.0191	0.0191
Entamoeba histolytica	glycogen phosphorylase, putative	0.0609	0.3454	1
Brugia malayi	intermediate filament protein	0.0054	0.0191	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0247
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0085	0.0099
Echinococcus granulosus	alkaline phosphatase	0.0158	0.0798	0.0928
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0085	0.011
Onchocerca volvulus	Huntingtin homolog	0.014	0.0697	0.2019
Brugia malayi	hypothetical protein	0.0237	0.1268	0.367
Echinococcus multilocularis	neuropeptide receptor A26	0.053	0.2986	0.2986
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0094	0.0109
Entamoeba histolytica	glycogen phosphorylase, putative	0.0609	0.3454	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0026	0.0076
Schistosoma mansoni	alkaline phosphatase	0.0158	0.0798	0.0928
Loa Loa (eye worm)	inositol-1	0.0038	0.0094	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0247
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0054	0.0191	0.0553
Brugia malayi	hypothetical protein	0.0036	0.0085	0.0245
Mycobacterium ulcerans	glycogen phosphorylase GlgP	0.0263	0.1421	1
Echinococcus granulosus	Glycosyl transferase family 35	0.0609	0.3454	0.4016
Onchocerca volvulus		0.0054	0.0191	0.0553
Schistosoma mansoni	hypothetical protein	0.0067	0.0268	0.0312
Echinococcus multilocularis	intestinal type alkaline phosphatase	0.0158	0.0798	0.0798
Echinococcus multilocularis	glycogen phosphorylase	0.0609	0.3454	0.3454
Schistosoma mansoni	aldehyde dehydrogenase	0.019	0.0989	0.115
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0085	0.011
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0268	0.0777
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0085	0.011
Schistosoma mansoni	lamin	0.0054	0.0191	0.0222
Loa Loa (eye worm)	hypothetical protein	0.014	0.0697	0.2019
Echinococcus granulosus	lamin dm0	0.0054	0.0191	0.0222
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0085	0.0247
Echinococcus granulosus	intestinal type alkaline phosphatase	0.0158	0.0798	0.0928
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0067	0.0268	0.0268
Mycobacterium ulcerans	aldehyde dehydrogenase	0.019	0.0989	0.6767
Schistosoma mansoni	hypothetical protein	0.0067	0.0268	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0025	0.002	0.0059
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0067	0.0268	0.0312
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0026	0.0026	0.0026
Schistosoma mansoni	intermediate filament proteins	0.0054	0.0191	0.0222
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0067	0.0268	0.0268
Schistosoma mansoni	hypothetical protein	0.0048	0.0157	0.0182
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0067	0.0268	0.0312
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0094	0.0025
Onchocerca volvulus		0.0054	0.0191	0.0553
Onchocerca volvulus		0.0036	0.0085	0.0247
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0609	0.3454	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0085	0.011
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0085	0.0247
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0094	0.0109
Brugia malayi	cytoplasmic intermediate filament protein	0.0029	0.0043	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0025	0.002	0.0059
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0085	1
Schistosoma mansoni	aldehyde dehydrogenase	0.019	0.0989	0.115
Echinococcus granulosus	neuropeptide s receptor	0.053	0.2986	0.3472
Echinococcus multilocularis	GPCR, family 2	0.0067	0.0268	0.0268
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0085	0.0099
Brugia malayi	TAR-binding protein	0.0062	0.0238	0.0689
Loa Loa (eye worm)	glycogen phosphorylase	0.0609	0.3454	1
Brugia malayi	carbohydrate phosphorylase	0.0609	0.3454	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0085	0.011
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0247
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.1233	0.8607
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0213	0.1124	0.3253
Brugia malayi	Intermediate filament tail domain containing protein	0.0054	0.0191	0.0553
Onchocerca volvulus	Huntingtin homolog	0.014	0.0697	0.2019
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0238	0.0277
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0238	0.0277
Brugia malayi	latrophilin 2 splice variant baaae	0.0146	0.0728	0.2107
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0238	0.0277
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0085	0.0247
Toxoplasma gondii	aldehyde dehydrogenase	0.019	0.0989	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.019	0.0989	0.115
Echinococcus granulosus	alkaline phosphatase intestinal gene 2	0.0158	0.0798	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0185	0.0536
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0085	0.0098
Brugia malayi	RNA binding protein	0.0062	0.0238	0.0689
Giardia lamblia	Glycogen phosphorylase	0.0609	0.3454	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0157	0.0454
Entamoeba histolytica	glycogen phosphorylase, putative	0.0263	0.1421	0.3966
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0094	0.0109
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0085	1
Echinococcus multilocularis	Glycosyl transferase, family 35	0.0609	0.3454	0.3454
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0085	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.053	0.2986	0.3472
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.0094	0.0092
Schistosoma mansoni	hypothetical protein	0.0146	0.0728	0.0846
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0085	0.011
Echinococcus multilocularis	glycogen phosphorylase	0.0609	0.3454	0.3454
Schistosoma mansoni	microtubule-associated protein tau	0.1485	0.8599	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0085	0.011
Schistosoma mansoni	lamin	0.0054	0.0191	0.0222
Schistosoma mansoni	glycogen phosphorylase	0.0609	0.3454	0.4016
Brugia malayi	beta-lactamase family protein	0.0036	0.0085	0.0247
Onchocerca volvulus		0.0036	0.0085	0.0247
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0213	0.1124	0.3253
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.0094	0.0027
Mycobacterium tuberculosis	Probable glycogen phosphorylase GlgP	0.0263	0.1421	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0238	0.0689
Mycobacterium ulcerans	aldehyde dehydrogenase	0.019	0.0989	0.6767
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0085	0.011
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0157	0.0182
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0029	0.0043	0.0125
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0094	0.0092
Echinococcus granulosus	glycogen phosphorylase	0.0609	0.3454	0.4016
Echinococcus multilocularis	neuropeptide s receptor	0.053	0.2986	0.2986
Echinococcus multilocularis	microtubule associated protein 2	0.1485	0.8599	0.8599
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0085	0.0085
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0238	0.0238
Echinococcus granulosus	microtubule associated protein 2	0.1485	0.8599	1
Schistosoma mansoni	hypothetical protein	0.0067	0.0268	0.0312
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0238	0.0277
Brugia malayi	Latrophilin receptor protein 2	0.0067	0.0268	0.0777
Echinococcus multilocularis	intestinal type alkaline phosphatase 1	0.0158	0.0798	0.0798
Echinococcus granulosus	lamin	0.0054	0.0191	0.0222
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0213	0.1124	0.3253
Brugia malayi	beta-lactamase	0.0036	0.0085	0.0247
Entamoeba histolytica	glycogen phosphorylase, putative	0.0263	0.1421	0.3966
Schistosoma mansoni	hypothetical protein	0.0036	0.0085	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0728	0.2107
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.0094	0.0025
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0238	0.0689
Mycobacterium ulcerans	aldehyde dehydrogenase	0.019	0.0989	0.6767
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0094	0.0094
Echinococcus granulosus	glycogen phosphorylase	0.0609	0.3454	0.4016
Onchocerca volvulus		0.0036	0.0085	0.0247
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0238	0.0277
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0085	0.0085
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0085	0.011
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0085	0.0099
Echinococcus multilocularis	musashi	0.0054	0.0191	0.0191
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.019	0.0989	0.6803
Echinococcus multilocularis	lamin	0.0054	0.0191	0.0191
Schistosoma mansoni	hypothetical protein	0.0067	0.0268	0.0312
Loa Loa (eye worm)	hypothetical protein	0.014	0.0697	0.2019
Echinococcus granulosus	GPCR family 2	0.0067	0.0268	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0191	0.0553
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0094	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0238	0.0277
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.019	0.0989	0.0989
Loa Loa (eye worm)	hypothetical protein	0.0213	0.1124	0.3253
Echinococcus multilocularis	alkaline phosphatase	0.0158	0.0798	0.0798
Entamoeba histolytica	glycogenphosphorylase, putative	0.0263	0.1421	0.3966
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0094	1
Schistosoma mansoni	hypothetical protein	0.0082	0.0354	0.0411
Schistosoma mansoni	glycogen phosphorylase	0.0263	0.1421	0.1652
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0094	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.0094	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0054	0.0191	0.0553
Echinococcus granulosus	survival motor neuron protein 1	0.0237	0.1268	0.1474
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0067	0.0268	0.0777
Echinococcus granulosus	intermediate filament protein	0.0054	0.0191	0.0222
Echinococcus multilocularis	survival motor neuron protein 1	0.0237	0.1268	0.1268
Brugia malayi	hypothetical protein	0.014	0.0697	0.2019
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0067	0.0268	0.0777
Echinococcus multilocularis	alkaline phosphatase, intestinal, gene 2	0.0158	0.0798	0.0798
Trichomonas vaginalis	glycogen phosphorylase, putative	0.0609	0.3454	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0238	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1268	0.367
Brugia malayi	Inositol-1	0.0038	0.0094	0.0271
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.0094	0.0025
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0026	0.0026	0.003
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.019	0.0989	1
Onchocerca volvulus		0.0048	0.0157	0.0454
Schistosoma mansoni	alkaline phosphatase	0.0158	0.0798	0.0928
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.0094	0.0062
Onchocerca volvulus	Glycogen phosphorylase homolog	0.0609	0.3454	1
Echinococcus granulosus	intestinal type alkaline phosphatase 1	0.0158	0.0798	0.0928
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0238	0.0689
Brugia malayi	beta-lactamase family protein	0.0036	0.0085	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0085	0.0247

Activities

Activity type	Activity value	Assay description	Source	Reference
permeability (ADMET)	= 115 nM/s	Permeability across human Caco-2 cells	ChEMBL.	19596574

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: CHEMBL562141

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1060937