TDR Targets

Basic information

Technical information

TDR Targets ID: 1650773
Name: 3-acetyloxy-N-hydroxy-7-methyl-2,3-dihydro-1H -pyrrolo[1,2-a]benzimidazol-6-amine oxide
MW: 275.26 | Formula: C13H13N3O4
H donors: 0 H acceptors: 4 LogP: 1.46 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)OC1CCn2c1nc1c2cc(c(c1)[N+](=O)[O-])C
InChi: 1S/C13H13N3O4/c1-7-5-11-9(6-10(7)16(18)19)14-13-12(20-8(2)17)3-4-15(11)13/h5-6,12H,3-4H2,1-2H3
InChiKey: DEXLKNONEAEPLD-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

(7-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate
[6-(hydroxy-oxidoamino)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
3-acetoxy-N-hydroxy-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-amine oxide
[6-(hydroxy-oxido-amino)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] acetate
acetic acid (7-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) ester
acetic acid [6-(hydroxy-oxidoamino)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] ester
acetic acid [6-(hydroxy-oxido-amino)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] ester
[6-(hydroxy-oxido-amino)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] ethanoate
(7-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) ethanoate
6-(Hydroxy(oxido)amino)-7-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl acetate
AIDS-149906
AIDS149906
NSC685715
7-Methyl-6-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole-3-acetate
NCI60_030825

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
Schistosoma mansoni	hypothetical protein	0.0032	0.0055	0.0055
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0055	0.0143
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.0269	0.0701
Schistosoma mansoni	hypothetical protein	0.0075	0.0269	0.0269
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0226	0.0226
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0226	0.0949
Echinococcus multilocularis	lysine specific demethylase 5A	0.0061	0.0202	0.0526
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0103	0.0268
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0791	0.3807	0.9907
Schistosoma mansoni	hypothetical protein	0.0032	0.0055	0.0055
Onchocerca volvulus		0.0158	0.0678	1
Schistosoma mansoni	hypothetical protein	0.004	0.0096	0.0096
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.0391	0.1647
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0055	0.0231
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0055	0.0143
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0013	0.0013
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0055	0.0055
Plasmodium falciparum	dihydroorotate dehydrogenase	0.2045	1	0.5
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0798	0.3843	1
Brugia malayi	Muscleblind-like protein	0.0146	0.0619	0.0619
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0055	0.0143
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0055	0.0143
Echinococcus multilocularis	survival motor neuron protein 1	0.0501	0.2376	0.6183
Echinococcus multilocularis	muscleblind protein	0.0146	0.0619	0.1611
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0798	0.3843	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0103	0.0433
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0055	0.0055
Echinococcus granulosus	lysine specific demethylase 5A	0.0061	0.0202	0.0526
Brugia malayi	hypothetical protein	0.0158	0.0678	0.0678
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0798	0.3843	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0798	0.3843	1
Schistosoma mansoni	hypothetical protein	0.004	0.0096	0.0096
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0226	0.0949
Echinococcus granulosus	survival motor neuron protein 1	0.0501	0.2376	0.6183
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.2045	1	0.5
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.2045	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0226	0.0226
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.2045	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0202	0.0851
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.0381	0.0381
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.0374	0.0941
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.0577	0.1502
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0798	0.3843	1
Schistosoma mansoni	hypothetical protein	0.004	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.005	0.0149	0.0626
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0374	0.1573
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0236	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0236	0.0992
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.2045	1	1
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.2045	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0619	0.2606
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0798	0.3843	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0013	0.0013
Leishmania major	dihydroorotate dehydrogenase	0.2045	1	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0678	0.2852
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.0577	0.1502
Schistosoma mansoni	hypothetical protein	0.0032	0.0055	0.0055
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0226	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0057
Entamoeba histolytica	hypothetical protein	0.0075	0.0269	0.0668
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0226	0.0587
Entamoeba histolytica	hypothetical protein	0.0075	0.0269	0.0668
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0226	0.0226
Brugia malayi	hypothetical protein	0.0501	0.2376	0.2376
Onchocerca volvulus		0.0023	0.0013	0.0199
Echinococcus granulosus	GPCR family 2	0.0032	0.0055	0.0143
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0061	0.0202	0.0526
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.2045	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0501	0.2376	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.0391	0.0391
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0103	0.0433
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0226	0.0226
Brugia malayi	jmjC domain containing protein	0.0061	0.0202	0.0202
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.0269	0.0701
Schistosoma mansoni	hypothetical protein	0.0102	0.0404	0.0404
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0103	0.0268
Onchocerca volvulus		0.0102	0.0404	0.5968
Entamoeba histolytica	hypothetical protein	0.0075	0.0269	0.0668
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.2045	1	1
Schistosoma mansoni	survival motor neuron protein	0.0102	0.0404	0.0404
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.2045	1	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0061	0.0202	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0013	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0146	0.0619	0.2606
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0226	0.0226
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0132	0.0342
Echinococcus granulosus	muscleblind protein	0.0146	0.0619	0.1611
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0103	0.0268
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0061	0.0202	0.0526
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.0374	0.0972
Echinococcus granulosus	expressed conserved protein	0.009	0.0345	0.0898
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0013	0.0013
Schistosoma mansoni	patched 1	0.0041	0.0103	0.0103
Brugia malayi	RNA binding protein	0.0066	0.0226	0.0226
Brugia malayi	CHE-14 protein	0.0041	0.0103	0.0103
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0055	0.0143
Entamoeba histolytica	hypothetical protein	0.0075	0.0269	0.0668
Brugia malayi	jmjC domain containing protein	0.0061	0.0202	0.0202
Loa Loa (eye worm)	hypothetical protein	0.01	0.0391	0.1647
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.0269	0.0269
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0798	0.3843	1
Echinococcus multilocularis	protein patched	0.0041	0.0103	0.0268
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0798	0.3843	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.0202	0.0202
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0226	0.0587
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.0374	0.0972
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0798	0.3843	1
Schistosoma mansoni	dihydroorotate dehydrogenase	0.2045	1	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.2045	1	1
Echinococcus multilocularis	expressed conserved protein	0.009	0.0345	0.0898
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.0202	0.0202
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.0391	0.0391
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0798	0.3843	1
Brugia malayi	TAR-binding protein	0.0066	0.0226	0.0226
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0055	0.0231
Schistosoma mansoni	hypothetical protein	0.004	0.0096	0.0096
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.2045	1	1
Echinococcus multilocularis	muscleblind protein 1	0.0146	0.0619	0.1611
Brugia malayi	hypothetical protein	0.0075	0.0269	0.0269
Schistosoma mansoni	hypothetical protein	0.0068	0.0236	0.0236
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0226	0.0949
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.2045	1	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0798	0.3843	1
Brugia malayi	Zinc finger, C2H2 type family protein	0.0798	0.3843	0.3843
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.0374	0.0374
Schistosoma mansoni	hypothetical protein	0.0032	0.0055	0.0055
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0102	0.0404	0.0404

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2005432

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 1650773