TDR Targets

Basic information

Technical information

TDR Targets ID: 1262936
Name: 1-[4-(1-Methyl-5-nitro-1H-benzoimidazol-2-ylm ethyl)-piperazin-1-yl]-2-phenoxy-ethanone
MW: 409.438 | Formula: C21H23N5O4
H donors: 0 H acceptors: 4 LogP: 2.11 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)Cc1nc2c(n1C)ccc(c2)[N+](=O)[O-])COc1ccccc1
InChi: 1S/C21H23N5O4/c1-23-19-8-7-16(26(28)29)13-18(19)22-20(23)14-24-9-11-25(12-10-24)21(27)15-30-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChiKey: BWOBOLKHTXTPAB-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

MLS000332482
SMR000221826

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	histone deacetylase 2, putative	0.0223	0.7559	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.013	0.3953	0.3953
Loa Loa (eye worm)	histone deacetylase 7A	0.0223	0.7559	0.7559
Trypanosoma cruzi	beta tubulin, putative	0.013	0.3953	0.462
Loa Loa (eye worm)	BEN-1 protein	0.013	0.3953	0.3953
Loa Loa (eye worm)	tubulin beta-2A chain	0.013	0.3953	0.3953
Echinococcus granulosus	Tubulin beta 2C chain	0.013	0.3953	0.3387
Leishmania major	beta tubulin	0.013	0.3953	0.462
Loa Loa (eye worm)	tubulin beta-1 chain	0.013	0.3953	0.3953
Leishmania major	beta tubulin	0.013	0.3953	0.462
Echinococcus granulosus	tubulin subunit beta	0.013	0.3953	0.3387
Trichomonas vaginalis	tubulin beta chain, putative	0.013	0.3953	1
Trypanosoma brucei	epsilon tubulin	0.0051	0.0856	0.1133
Schistosoma mansoni	tubulin subunit beta	0.013	0.3953	0.5121
Leishmania major	beta tubulin	0.013	0.3953	0.462
Schistosoma mansoni	histone deacetylase 4 5	0.0223	0.7559	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0051	0.0856	0.2166
Trypanosoma brucei	tubulin gamma chain	0.0051	0.0856	0.1133
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1035	0.1035
Trypanosoma cruzi	histone deacetylase, putative	0.0223	0.7559	1
Entamoeba histolytica	tubulin family protein	0.013	0.3953	1
Leishmania major	beta tubulin	0.013	0.3953	0.462
Loa Loa (eye worm)	tubulin alpha chain	0.0051	0.0856	0.0856
Trypanosoma brucei	alpha tubulin	0.0051	0.0856	0.1133
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0122	0.3626	0.303
Brugia malayi	tubulin alpha chain - mouse	0.0051	0.0856	0.0856
Brugia malayi	Tubulin alpha chain	0.0051	0.0856	0.0856
Echinococcus multilocularis	beta tubulin	0.013	0.3953	0.3387
Loa Loa (eye worm)	beta-tubulin	0.013	0.3953	0.3953
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0762	0.0762
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1035	0.0195
Echinococcus multilocularis	tubulin subunit beta	0.013	0.3953	0.3387
Loa Loa (eye worm)	BEN-1 protein	0.013	0.3953	0.3953
Trichomonas vaginalis	tubulin gamma chain, putative	0.013	0.3953	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0762	0.0762
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0051	0.0856	0.2166
Schistosoma mansoni	tubulin subunit beta	0.013	0.3953	0.5121
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.013	0.3953	0.3387
Leishmania major	beta tubulin	0.013	0.3953	0.462
Leishmania major	histone deacetylase, putative	0.0223	0.7559	1
Brugia malayi	Tubulin alpha-2 chain	0.0051	0.0856	0.0856
Echinococcus granulosus	beta tubulin	0.013	0.3953	0.3387
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1035	0.0195
Echinococcus multilocularis	Tubulin beta 2C chain	0.013	0.3953	0.3387
Leishmania major	beta tubulin	0.013	0.3953	0.462
Echinococcus multilocularis	beta tubulin	0.013	0.3953	0.3387
Schistosoma mansoni	alpha tubulin	0.0051	0.0856	0.0931
Trichomonas vaginalis	tubulin beta chain, putative	0.0051	0.0856	0.2166
Trypanosoma brucei	beta tubulin	0.013	0.3953	0.523
Echinococcus granulosus	survival motor neuron protein 1	0.0286	1	1
Echinococcus multilocularis	histone deacetylase 6	0.0223	0.7559	0.7331
Echinococcus granulosus	histone deacetylase 6	0.0223	0.7559	0.7331
Leishmania major	beta tubulin	0.013	0.3953	0.462
Leishmania major	beta tubulin	0.013	0.3953	0.462
Echinococcus multilocularis	Tubulin beta 2C chain	0.013	0.3953	0.3387
Trypanosoma brucei	epsilon tubulin	0.0051	0.0856	0.1133
Echinococcus granulosus	histone deacetylase 6	0.0223	0.7559	0.7331
Trypanosoma cruzi	histone deacetylase, putative	0.0223	0.7559	1
Giardia lamblia	Beta tubulin	0.013	0.3953	1
Brugia malayi	tubulin alpha-2 chain	0.0051	0.0856	0.0856
Loa Loa (eye worm)	tubulin beta chain	0.013	0.3953	0.3953
Trichomonas vaginalis	tubulin epsilon chain, putative	0.013	0.3953	1
Trypanosoma brucei	alpha tubulin	0.0051	0.0856	0.1133
Trypanosoma brucei	alpha tubulin	0.0051	0.0856	0.1133
Trypanosoma brucei	beta tubulin	0.013	0.3953	0.523
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.1152	0.1152
Trichomonas vaginalis	tubulin alpha chain, putative	0.0051	0.0856	0.2166
Leishmania major	beta tubulin	0.013	0.3953	0.462
Trypanosoma brucei	histone deacetylase, putative	0.0223	0.7559	1
Loa Loa (eye worm)	histone deacetylase	0.0223	0.7559	0.7559
Schistosoma mansoni	alpha tubulin	0.0051	0.0856	0.0931
Trichomonas vaginalis	tubulin alpha chain, putative	0.013	0.3953	1
Plasmodium vivax	histone deacetylase, putative	0.0223	0.7559	1
Schistosoma mansoni	thyroid hormone receptor	0.0132	0.4007	0.5194
Trichomonas vaginalis	tubulin, putative	0.013	0.3953	1
Echinococcus granulosus	Tubulin beta 2C chain	0.013	0.3953	0.3387
Trypanosoma brucei	histone deacetylase 3	0.0223	0.7559	1
Schistosoma mansoni	tubulin subunit alpha	0.0051	0.0856	0.0931
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0051	0.0856	0.2166
Echinococcus multilocularis	histone deacetylase 6	0.0223	0.7559	0.7331
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1035	0.0195
Brugia malayi	Tubulin beta-1 chain	0.013	0.3953	0.3953
Leishmania major	beta tubulin	0.013	0.3953	0.462
Leishmania major	histone deacetylase, putative	0.0223	0.7559	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0762	0.0762
Schistosoma mansoni	hypothetical protein	0.0122	0.3626	0.4679
Leishmania major	beta tubulin	0.013	0.3953	0.462
Plasmodium falciparum	histone deacetylase, putative	0.0223	0.7559	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.013	0.3953	1
Leishmania major	beta tubulin	0.013	0.3953	0.462
Echinococcus granulosus	Tubulin beta 2C chain	0.013	0.3953	0.3387
Giardia lamblia	Beta tubulin	0.013	0.3953	1
Echinococcus granulosus	Tubulin beta 2C chain	0.013	0.3953	0.3387
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0051	0.0856	0.0856
Schistosoma mansoni	tubulin subunit alpha	0.0051	0.0856	0.0931
Trypanosoma brucei	epsilon tubulin	0.0051	0.0856	0.1133
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0122	0.3626	0.303
Trichomonas vaginalis	tubulin beta chain, putative	0.0051	0.0856	0.2166
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0856	0.0856
Toxoplasma gondii	beta-1 tubulin, putative	0.013	0.3953	0.462
Echinococcus multilocularis	histone deacetylase 7	0.0223	0.7559	0.7331
Schistosoma mansoni	survival motor neuron protein	0.0058	0.1152	0.1331
Toxoplasma gondii	beta tubulin	0.013	0.3953	0.462
Trypanosoma brucei	alpha tubulin	0.0051	0.0856	0.1133
Schistosoma mansoni	tubulin subunit epsilon	0.0051	0.0856	0.0931
Trypanosoma brucei	histone deacetylase 4	0.0223	0.7559	1
Leishmania major	beta tubulin	0.013	0.3953	0.462
Echinococcus multilocularis	histone deacetylase 6	0.0223	0.7559	0.7331
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0132	0.4007	0.3446
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	1	1
Onchocerca volvulus		0.0058	0.1152	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1035	0.0195
Brugia malayi	Tubulin alpha-2 chain	0.0051	0.0856	0.0856
Schistosoma mansoni	tubulin subunit beta	0.013	0.3953	0.5121
Toxoplasma gondii	beta-tubulin, putative	0.013	0.3953	0.462
Trypanosoma brucei	beta tubulin	0.013	0.3953	0.523
Schistosoma mansoni	hypothetical protein	0.0058	0.1152	0.1331
Brugia malayi	alpha-tubulin	0.0051	0.0856	0.0856
Schistosoma mansoni	histone deacetylase 4 5	0.0223	0.7559	1
Echinococcus multilocularis	tubulin beta 1 chain	0.013	0.3953	0.3387
Leishmania major	beta tubulin	0.013	0.3953	0.462
Brugia malayi	Tubulin gamma chain	0.0051	0.0856	0.0856
Schistosoma mansoni	tubulin subunit beta	0.013	0.3953	0.5121
Trypanosoma brucei	beta tubulin	0.013	0.3953	0.523
Trichomonas vaginalis	tubulin beta chain, putative	0.0051	0.0856	0.2166
Trypanosoma cruzi	histone deacetylase, putative	0.0223	0.7559	1
Plasmodium vivax	tubulin beta chain, putative	0.013	0.3953	0.462
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0051	0.0856	0.2166
Schistosoma mansoni	tubulin subunit beta	0.013	0.3953	0.5121
Echinococcus granulosus	histone deacetylase 6	0.0223	0.7559	0.7331
Toxoplasma gondii	histone deacetylase HDAC1	0.0223	0.7559	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0051	0.0856	0.2166
Loa Loa (eye worm)	hypothetical protein	0.0223	0.7559	0.7559
Loa Loa (eye worm)	hypothetical protein	0.0223	0.7559	0.7559
Brugia malayi	Histone deacetylase family protein	0.0223	0.7559	0.7559
Loa Loa (eye worm)	alpha-tubulin	0.0051	0.0856	0.0856
Trichomonas vaginalis	tubulin gamma chain, putative	0.0051	0.0856	0.2166
Loa Loa (eye worm)	alpha-tubulin	0.0051	0.0856	0.0856
Schistosoma mansoni	tubulin subunit beta	0.013	0.3953	0.5121
Leishmania major	beta tubulin	0.013	0.3953	0.462
Echinococcus multilocularis	Tubulin beta 2C chain	0.013	0.3953	0.3387
Echinococcus granulosus	histone deacetylase 7	0.0223	0.7559	0.7331
Loa Loa (eye worm)	tubulin alpha chain	0.0051	0.0856	0.0856
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1035	0.1172
Schistosoma mansoni	tubulin subunit alpha	0.0051	0.0856	0.0931
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1035	0.1035
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1035	0.1172
Giardia lamblia	Beta tubulin	0.013	0.3953	1
Brugia malayi	beta-tubulin, identical	0.013	0.3953	0.3953
Entamoeba histolytica	tubulin family protein	0.013	0.3953	1
Plasmodium falciparum	tubulin beta chain	0.013	0.3953	0.462
Leishmania major	beta tubulin	0.013	0.3953	0.462
Schistosoma mansoni	histone deacetylase hda2	0.0223	0.7559	1
Schistosoma mansoni	thyroid hormone receptor	0.0132	0.4007	0.5194
Echinococcus multilocularis	histone deacetylase	0.0223	0.7559	0.7331
Brugia malayi	Histone deacetylase family protein	0.0223	0.7559	0.7559
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1035	0.1172
Plasmodium falciparum	histone deacetylase 2	0.0223	0.7559	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0051	0.0856	0.2166
Leishmania major	beta tubulin	0.013	0.3953	0.462
Leishmania major	beta tubulin	0.013	0.3953	0.462
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0168	0.0168
Trichomonas vaginalis	tubulin beta chain, putative	0.0051	0.0856	0.2166
Echinococcus granulosus	beta tubulin	0.013	0.3953	0.3387
Trypanosoma brucei	beta tubulin	0.0051	0.0856	0.1133
Echinococcus granulosus	tubulin beta 1 chain	0.013	0.3953	0.3387
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0762	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0286	1	1
Schistosoma mansoni	alpha tubulin	0.0051	0.0856	0.0931
Echinococcus multilocularis	Tubulin beta 2C chain	0.013	0.3953	0.3387
Echinococcus multilocularis	Tubulin beta 2C chain	0.013	0.3953	0.3387
Echinococcus granulosus	Tubulin beta 2C chain	0.013	0.3953	0.3387
Schistosoma mansoni	tubulin subunit gamma	0.0051	0.0856	0.0931
Echinococcus granulosus	histone deacetylase	0.0223	0.7559	0.7331
Loa Loa (eye worm)	tubulin gamma chain	0.0051	0.0856	0.0856
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0168	0.0168
Echinococcus granulosus	tubulin beta 4A class IVa	0.013	0.3953	0.3387

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1363629

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 1262936