TDR Targets

Basic information

Technical information

TDR Targets ID: 267042
Name: 3-methyl-2-phenylbenzo[e]benzimidazole
MW: 258.317 | Formula: C18H14N2
H donors: 0 H acceptors: 1 LogP: 4.35 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Cn1c(nc2c1ccc1c2cccc1)c1ccccc1
InChi: 1S/C18H14N2/c1-20-16-12-11-13-7-5-6-10-15(13)17(16)19-18(20)14-8-3-2-4-9-14/h2-12H,1H3
InChiKey: CMFLGFOLSCPFKQ-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

3-methyl-2-phenyl-benzo[e]benzimidazole

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
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0321	0.1845	0.4488
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.1786	0.9662
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0013	0.0029
Schistosoma mansoni	hypothetical protein	0.0036	0.0118	0.0271
Brugia malayi	Muscleblind-like protein	0.0159	0.0863	0.2163
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0051	0.0078
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0106	0.0544	0.1249
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.0097
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0674	0.3991	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0033	0.0098	0.0231
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0137	0.01
Mycobacterium tuberculosis	Hypothetical protein	0.0321	0.1845	0.4615
Plasmodium falciparum	pyruvate kinase	0.0033	0.0098	0.0244
Echinococcus multilocularis	protein patched	0.0045	0.0171	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0053	0.022	0.0552
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0674	0.3991	0.9162
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0232	0.0582
Loa Loa (eye worm)	hypothetical protein	0.0252	0.1426	0.3572
Loa Loa (eye worm)	jmjC domain-containing protein	0.0063	0.0278	0.0697
Trichomonas vaginalis	conserved hypothetical protein	0.0321	0.1845	1
Brugia malayi	thymidylate synthase	0.0674	0.3991	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0105	0.0534	0.1338
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0051	0.0097
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0171	0.0417
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0152	0.082	0.2043
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.0097
Echinococcus granulosus	expressed conserved protein	0.0098	0.0496	0.1138
Echinococcus multilocularis	microtubule associated protein 2	0.0734	0.4356	0.4356
Giardia lamblia	Pyruvate kinase	0.0033	0.0098	0.0545
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0674	0.3991	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0137	0.0343
Chlamydia trachomatis	pyruvate kinase	0.0033	0.0098	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0152	0.082	0.1952
Schistosoma mansoni	jumonji domain containing protein	0.0063	0.0278	0.0638
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0051	0.0113
Onchocerca volvulus		0.0051	0.021	0.0402
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.0171	0.0393
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0013	0.0031
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0674	0.3991	1
Onchocerca volvulus		0.0053	0.0218	0.0422
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0039	0.0137	0.0222
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0051	0.0097
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0098	0.0246
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0137	0.0314
Echinococcus granulosus	pyruvate kinase	0.0017	0.0001	0.0002
Schistosoma mansoni	pyruvate kinase	0.0033	0.0098	0.0225
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.0171	0.0171
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0013	0.0016
Echinococcus granulosus	lysine specific demethylase 5A	0.0063	0.0278	0.0638
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0038	0.0094
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0137	0.0137
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.1786	0.9662
Schistosoma mansoni	hypothetical protein	0.0043	0.0161	0.037
Echinococcus multilocularis	protein dispatched 1	0.0051	0.021	0.021
Echinococcus multilocularis	survival motor neuron protein 1	0.0252	0.1426	0.1426
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.0098	0.0246
Echinococcus granulosus	pyruvate kinase	0.0033	0.0098	0.0225
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0105	0.0534	0.2839
Schistosoma mansoni	pyruvate kinase	0.0017	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0534	0.1338
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0137	0.01
Brugia malayi	CHE-14 protein	0.0045	0.0171	0.0429
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0051	0.0097
Echinococcus multilocularis	muscleblind protein	0.0159	0.0863	0.0863
Brugia malayi	jmjC domain containing protein	0.0063	0.0278	0.0697
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0137	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0863	0.2163
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0063	0.0278	0.0278
Echinococcus multilocularis	ubiquitin specific protease 41	0.0039	0.0137	0.0137
Schistosoma mansoni	patched 1	0.0045	0.0171	0.0393
Schistosoma mansoni	cellular tumor antigen P53	0.0053	0.0218	0.05
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0171	0.0429
Mycobacterium ulcerans	thymidylate synthase	0.0674	0.3991	1
Echinococcus granulosus	muscleblind protein	0.0159	0.0863	0.1981
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0674	0.3991	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.015	0.0807	0.0807
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0128
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0051	0.0078
Mycobacterium ulcerans	pyruvate kinase	0.0033	0.0098	0.0215
Giardia lamblia	Fructose-bisphosphate aldolase	0.0311	0.1786	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0161	0.037
Onchocerca volvulus		0.0674	0.3991	1
Echinococcus multilocularis	pyruvate kinase	0.0026	0.0056	0.0056
Schistosoma mansoni	hypothetical protein	0.0051	0.021	0.0481
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0039	0.0137	0.0314
Loa Loa (eye worm)	thymidylate synthase	0.0674	0.3991	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0674	0.3991	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0311	0.1786	1
Echinococcus multilocularis	muscleblind protein 1	0.0159	0.0863	0.0863
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0674	0.3991	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0051	0.0097
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0311	0.1786	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.0098	0.0246
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0098	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0128
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0098	0.0246
Leishmania major	pyruvate kinase	0.0033	0.0098	0.0119
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.1786	0.9662
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0051	0.021	0.0525
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0063	0.0278	0.0638
Schistosoma mansoni	survival motor neuron protein	0.0051	0.021	0.0481
Echinococcus multilocularis	expressed conserved protein	0.0098	0.0496	0.0496
Leishmania major	pyruvate kinase	0.0033	0.0098	0.0119
Echinococcus multilocularis	thymidylate synthase	0.0674	0.3991	0.3991
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0013	0.0031
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0001	0.0001
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0001	0.0001
Loa Loa (eye worm)	pyruvate kinase-PB	0.0023	0.0038	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0863	0.2163
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0063	0.0278	0.0638
Echinococcus granulosus	microtubule associated protein 2	0.0734	0.4356	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0013	0.0031
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0098	0.0119
Echinococcus granulosus	pyruvate kinase	0.0017	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0128
Brugia malayi	jmjC domain containing protein	0.0063	0.0278	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0013	0.0031
Schistosoma mansoni	hypothetical protein	0.0043	0.0161	0.037
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0039	0.0137	0.0218
Echinococcus multilocularis	Niemann Pick C1 protein	0.0105	0.0534	0.0534
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.1786	0.9662
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0674	0.3991	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0051	0.0078
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0137	0.01
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.022	0.0552
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.1786	0.9662
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0128
Brugia malayi	hypothetical protein	0.0321	0.1845	0.4623
Echinococcus granulosus	Niemann Pick C1 protein	0.015	0.0807	0.1853
Echinococcus granulosus	Niemann Pick C1 protein	0.0105	0.0534	0.1226
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.022	0.0552
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.0171	0.0393
Echinococcus granulosus	thymidylate synthase	0.0674	0.3991	0.9162
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0098	0.0246
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0674	0.3991	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0051	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0013	0.0031
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0039	0.0137	0.0222
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0039	0.0137	0.0314
Schistosoma mansoni	hypothetical protein	0.0043	0.0161	0.037
Treponema pallidum	fructose-bisphosphate aldolase	0.0311	0.1786	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0051	0.0128
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0051	0.0097
Echinococcus multilocularis	tumor protein p63	0.036	0.2081	0.2081
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0051	0.0128
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.1786	0.9662
Echinococcus granulosus	pyruvate kinase	0.0033	0.0098	0.0225
Brugia malayi	hypothetical protein	0.0252	0.1426	0.3572
Plasmodium vivax	pyruvate kinase, putative	0.0033	0.0098	0.0244
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0039	0.0137	0.0343
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0039	0.0137	0.0763
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0098	0.0246
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.0098	0.0244
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0098	0.0098
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0152	0.082	0.2031
Echinococcus granulosus	ubiquitin specific protease 41	0.0039	0.0137	0.0314
Echinococcus granulosus	survival motor neuron protein 1	0.0252	0.1426	0.3273
Echinococcus granulosus	tumor protein p63	0.036	0.2081	0.4777
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0033	0.0098	0.0119
Schistosoma mansoni	microtubule-associated protein tau	0.0734	0.4356	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0118	0.0296
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.1786	0.9662
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0137	0.0222
Echinococcus granulosus	pyruvate kinase	0.0017	0.0001	0.0002
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.022	0.0552
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.0171	0.0429
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0311	0.1786	0.9662
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0001	0.0001
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0039	0.0137	0.0568
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0013	0.0029
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0118	0.0296
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0051	0.0113
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0137	0.0314
Echinococcus multilocularis	lysine specific demethylase 5A	0.0063	0.0278	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0218	0.0545
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0063	0.0278	0.0638
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0098	0.0119
Schistosoma mansoni	pyruvate kinase	0.0033	0.0098	0.0225
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0098	0.0098

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0.9	Compound was evaluated for its analgesic activity by Randell-Selitto test in comparison with that of Aspirine	ChEMBL.	6609233
Activity (functional)	= 9.1	Compound was evaluated for its antipyretic activity by antipyresis effect in comparison with that of Aspirin.	ChEMBL.	6609233
Inhibition (functional)	= 24 %	Compound was evaluated for its antiinflammatory activity in the cotton pellet induced granuloma(CPG) in normal rats at the dose 200 mg/kg p.o.	ChEMBL.	6609233
Inhibition (functional)	= 37 %	Antiinflammatory activity was measured as the percentage inhibition of edema in carrageeninan induced rat paw after peroral administration of 100 mg/kg of compound	ChEMBL.	6609233
Inhibition (functional)	= 42 %	Antiinflammatory activity measured as the percentage inhibition of edema in carrageenan induced rat paw after peroral administration of 200 mg/kg of compound	ChEMBL.	6609233
LD50 (ADMET)	= 1000 mg kg-1	Peroral dose showing lethal effects in 50% of the rats with carrageenan -induced paw edema	ChEMBL.	6609233
Ulcerogenic index (functional)	= 0.33	Compound was evaluated for its gastroulcerogenic effect with respect to treated and control groups. Treated and control groups are not statistically different when the index is <1 ;P<0.05.	ChEMBL.	6609233

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: CHEMBL155408
PubChem: 13274413

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 267042