TDR Targets

Basic information

Technical information

TDR Targets ID: 516528
Name: [5-(2,4-dichlorophenyl)-3-ethylbenzimidazol-4 -yl]methanamine
MW: 320.216 | Formula: C16H15Cl2N3
H donors: 1 H acceptors: 1 LogP: 3.48 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: NCc1c(ccc2c1n(CC)cn2)c1ccc(cc1Cl)Cl
InChi: 1S/C16H15Cl2N3/c1-2-21-9-20-15-6-5-11(13(8-19)16(15)21)12-4-3-10(17)7-14(12)18/h3-7,9H,2,8,19H2,1H3
InChiKey: AXMOWTSPHKBIOR-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

[5-(2,4-dichlorophenyl)-3-ethyl-benzimidazol-4-yl]methanamine
[5-(2,4-dichlorophenyl)-3-ethyl-4-benzimidazolyl]methanamine
[5-(2,4-dichlorophenyl)-3-ethyl-benzimidazol-4-yl]methylamine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	dipeptidyl-peptidase 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01278 dipeptidyl-peptidase 4, putative	Get druggable targets OG5_128614	All targets in OG5_128614
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	Get druggable targets OG5_128614	All targets in OG5_128614
Loa Loa (eye worm)	prolyl oligopeptidase	Get druggable targets OG5_128614	All targets in OG5_128614
Brugia malayi	prolyl oligopeptidase family protein	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Candida albicans	dipeptidyl aminopeptidase B	Get druggable targets OG5_128614	All targets in OG5_128614
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	Get druggable targets OG5_128614	All targets in OG5_128614
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	Get druggable targets OG5_128614	All targets in OG5_128614

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
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1203	0.1669
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.007	0.1788	0.2886
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.009	0.2406	1
Onchocerca volvulus		0.0047	0.1047	0.1689
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0082	0.0114
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.009	0.2406	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0082	0.0114
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0017	0.0082	0.0341
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0035	0.0676	0.0676
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.3369	0.4673
Plasmodium falciparum	peptidase, putative	0.0017	0.0082	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1579	0.2548
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1017	0.1017
Loa Loa (eye worm)	RNA binding protein	0.0064	0.1579	0.219
Toxoplasma gondii	hypothetical protein	0.0017	0.0082	0.0459
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0017	0.0082	0.0132
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0017	0.0082	0.0341
Loa Loa (eye worm)	hypothetical protein	0.023	0.6865	0.9523
Loa Loa (eye worm)	hypothetical protein	0.0089	0.2392	0.3318
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0017	0.0082	0.0341
Brugia malayi	prolyl oligopeptidase family protein	0.007	0.1788	0.2481
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0017	0.0082	0.0341
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0154	0.4442	1
Mycobacterium tuberculosis	Probable peptidase	0.0017	0.0082	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0168	0.4886	0.6778
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1017	0.1641
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.007	0.1788	0.7433
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0017	0.0082	0.0132
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.007	0.1788	0.7433
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1017	0.1017
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1047	0.1452
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0209	0.6197	0.6197
Echinococcus granulosus	prolyl endopeptidase	0.0017	0.0082	0.0082
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.1579	0.219
Schistosoma mansoni	metabotropic glutamate receptor	0.0035	0.0676	0.1092
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1017	0.141
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0017	0.0082	0.0341
Trypanosoma brucei	prolyl endopeptidase	0.0017	0.0082	0.0341
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.1579	0.219
Brugia malayi	RNA binding protein	0.0064	0.1579	0.219
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0017	0.0082	0.0341
Trypanosoma cruzi	hypothetical protein, conserved	0.0017	0.0082	0.0341
Brugia malayi	prolyl oligopeptidase family protein	0.0017	0.0082	0.0114
Onchocerca volvulus		0.0048	0.1084	0.175
Loa Loa (eye worm)	prolyl oligopeptidase	0.0209	0.6197	0.8596
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0017	0.0082	0.0341
Brugia malayi	TAR-binding protein	0.0064	0.1579	0.219
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0209	0.6197	1
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.6865	0.6865
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0168	0.4886	1
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.1579	0.1579
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.007	0.1788	0.1788
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0017	0.0082	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1262	0.1751
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0017	0.0082	0.5
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0017	0.0082	0.0341
Trypanosoma cruzi	oligopeptidase b	0.0017	0.0082	0.0341
Brugia malayi	hypothetical protein	0.0054	0.1262	0.1751
Echinococcus multilocularis	dual specificity	0.009	0.2406	0.2406
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.6865	0.6865
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0017	0.0082	0.0132
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0209	0.6197	0.6197
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0017	0.0082	0.0341
Brugia malayi	follicle stimulating hormone receptor	0.0241	0.7209	1
Entamoeba histolytica	protein kinase, putative	0.009	0.2406	1
Entamoeba histolytica	hypothetical protein, conserved	0.0017	0.0082	0.0341
Trypanosoma cruzi	oligopeptidase b	0.0017	0.0082	0.0341
Echinococcus multilocularis	prolyl endopeptidase	0.0017	0.0082	0.0082
Brugia malayi	metabotropic glutamate receptor type 2	0.0021	0.0208	0.0288
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0017	0.0082	0.0341
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.1579	0.219
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.007	0.1788	0.7433
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0017	0.0082	0.5
Trypanosoma cruzi	prolyl endopeptidase	0.0017	0.0082	0.0341
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0017	0.0082	0.0459
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0052	0.1203	0.1203
Loa Loa (eye worm)	hypothetical protein	0.0089	0.2392	0.3318
Loa Loa (eye worm)	glutamate receptor	0.0017	0.0082	0.0114
Schistosoma mansoni	serine/threonine protein kinase	0.009	0.2406	0.3883
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1579	0.2548
Loa Loa (eye worm)	glutamate receptor	0.0042	0.0894	0.124
Toxoplasma gondii	prolyl endopeptidase	0.0017	0.0082	0.0459
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0052	0.1203	0.1203
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0017	0.0082	0.0168
Leishmania major	oligopeptidase b	0.0017	0.0082	0.0341
Brugia malayi	hypothetical protein	0.023	0.6865	0.9523
Loa Loa (eye worm)	prolyl oligopeptidase	0.0017	0.0082	0.0114
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0038	0.0768	0.1065
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0017	0.0082	0.0168
Trypanosoma brucei	oligopeptidase b	0.0017	0.0082	0.0341
Entamoeba histolytica	protein kinase domain containing protein	0.009	0.2406	1
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.009	0.2406	0.3338
Brugia malayi	prolyl oligopeptidase family protein	0.0209	0.6197	0.8596
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0241	0.7209	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0017	0.0082	0.0341
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.007	0.1788	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1084	0.1504
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0017	0.0082	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.1579	0.1579
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1017	0.1641
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0035	0.0676	0.0676
Plasmodium vivax	hypothetical protein, conserved	0.0017	0.0082	1
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.1084	0.175
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0082	0.0114
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.009	0.2406	1
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0017	0.0082	0.0341
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0017	0.0082	1
Echinococcus granulosus	acylamino acid releasing enzyme	0.0017	0.0082	0.0082
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0209	0.6197	1
Schistosoma mansoni	hypothetical protein	0.0047	0.1047	0.1689
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1017	0.1017
Echinococcus granulosus	dual specificity	0.009	0.2406	0.2406
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1047	0.1689
Entamoeba histolytica	hypothetical protein	0.009	0.2406	1
Entamoeba histolytica	protein kinase, putative	0.009	0.2406	1
Echinococcus multilocularis	tumor protein p63	0.0329	1	1
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0017	0.0082	0.0341
Brugia malayi	MH2 domain containing protein	0.012	0.3369	0.4673
Schistosoma mansoni	d-amino acid oxidase	0.0168	0.4886	0.7885
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1579	0.2548
Trichomonas vaginalis	conserved hypothetical protein	0.0017	0.0082	0.5
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0168	0.4886	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.007	0.1788	0.7433
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1017	0.141
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0014	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1579	0.2548
Brugia malayi	prolyl oligopeptidase family protein	0.0017	0.0082	0.0114
Brugia malayi	prolyl oligopeptidase family protein	0.0017	0.0082	0.0114
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0017	0.0082	0.0132
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0042	0.0894	0.124
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1017	0.1017
Schistosoma mansoni	metabotropic glutamate receptor	0.0021	0.0208	0.0335
Echinococcus granulosus	Dipeptidyl peptidase 9	0.007	0.1788	0.1788
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0017	0.0082	0.0132
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1579	0.2548
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0048	0.1077	0.1738
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.007	0.1788	0.7433
Brugia malayi	Protein kinase domain containing protein	0.009	0.2406	0.3338
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0017	0.0082	0.0082
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.3369	0.4673
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.009	0.2406	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1017	0.1641

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.066 uM	Inhibition of human DPP4	ChEMBL.	18346892
IC50 (binding)	= 0.066 uM	Inhibition of human DPP4	ChEMBL.	18346892
IC50 (binding)	= 50 uM	Inhibition of DPP8 (unknown origin)	ChEMBL.	18346892
IC50 (binding)	= 50 uM	Inhibition of DPP8 (unknown origin)	ChEMBL.	18346892
t1/2 (ADMET)	= 42 min	Half life in rat liver microsome	ChEMBL.	18346892
t1/2 (ADMET)	> 200 min	Half life in human liver microsome	ChEMBL.	18346892

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: CHEMBL257308
PubChem: 11631125

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 516528