TDR Targets

Basic information

Technical information

TDR Targets ID: 435417
Name: methyl (2S)-2-[[4-(5,6-dimethyl-1H-benzimidaz ol-2-yl)-3,5-diiodobenzoyl]amino]-3-(1H-imida zol-5-yl)propanoate
MW: 669.253 | Formula: C23H21I2N5O3
H donors: 3 H acceptors: 4 LogP: 4.54 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)[C@@H](NC(=O)c1cc(I)c(c(c1)I)c1[nH]c2c(n1)cc(c(c2)C)C)Cc1[nH]cnc1
InChi: 1S/C23H21I2N5O3/c1-11-4-17-18(5-12(11)2)29-21(28-17)20-15(24)6-13(7-16(20)25)22(31)30-19(23(32)33-3)8-14-9-26-10-27-14/h4-7,9-10,19H,8H2,1-3H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChiKey: WBHDUINWRBPWIT-IBGZPJMESA-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

methyl (2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-benzoyl]amino]-3-(1H-imidazol-5-yl)propanoate
(2S)-2-[[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodophenyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid methyl ester
methyl (2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-phenyl]carbonylamino]-3-(1H-imidazol-5-yl)propanoate
(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-benzoyl]amino]-3-(1H-imidazol-5-yl)propionic acid methyl ester
methyl (2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]-3-(3H-imidazol-4-yl)propanoate
methyl (2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-benzoyl]amino]-3-(3H-imidazol-4-yl)propanoate
(2S)-2-[[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodophenyl]-oxomethyl]amino]-3-(3H-imidazol-4-yl)propanoic acid methyl ester
(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-benzoyl]amino]-3-(3H-imidazol-4-yl)propionic acid methyl ester
methyl (2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-phenyl]carbonylamino]-3-(3H-imidazol-4-yl)propanoate

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 multilocularis	geminin	0.0168	0.7502	1
Schistosoma mansoni	hypothetical protein	0.0168	0.7502	1
Echinococcus granulosus	intermediate filament protein	0.0027	0.0606	0.0511
Loa Loa (eye worm)	methionine aminopeptidase type I	0.0087	0.3579	0.3579
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0077	0.3086	1
Echinococcus granulosus	peptidase Clp S14 family	0.0051	0.1782	0.2129
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0219	1	1
Onchocerca volvulus		0.0219	1	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0051	0.1782	0.2129
Plasmodium falciparum	HP12 protein homolog, putative	0.0032	0.0868	0.0884
Toxoplasma gondii	methionine aminopeptidase	0.0055	0.2012	0.4731
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.3086	0.2919
Treponema pallidum	methionine aminopeptidase (map)	0.0055	0.2012	0.5671
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0235	0.0235
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0051	0.1782	0.4744
Echinococcus multilocularis	musashi	0.0027	0.0606	0.0511
Plasmodium falciparum	methionine aminopeptidase 1b, putative	0.0087	0.3579	1
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0087	0.3579	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0219	1	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0077	0.3086	0.3923
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.3086	0.8343
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0077	0.3086	0.8343
Trypanosoma brucei	methionine aminopeptidase, type I, putative	0.0087	0.3579	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0219	1	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.3086	1
Leishmania major	methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24	0.0087	0.3579	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0067	0.2599	0.707
Mycobacterium tuberculosis	Methionine aminopeptidase MapB (map) (peptidase M)	0.0055	0.2012	0.2747
Echinococcus multilocularis	lamin dm0	0.0027	0.0606	0.0511
Echinococcus multilocularis	lamin	0.0027	0.0606	0.0511
Plasmodium vivax	methionine aminopeptidase 1a, putative	0.0055	0.2012	0.4731
Schistosoma mansoni	hypothetical protein	0.0168	0.7502	1
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0606	0.0511
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0055	0.2012	0.2445
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0235	0.0235
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.2599	0.2421
Brugia malayi	intermediate filament protein	0.0027	0.0606	0.0606
Schistosoma mansoni	peptidase Clp (S14 family)	0.0077	0.3086	0.3923
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0606	0.0606
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0151	0.6702	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0219	1	1
Toxoplasma gondii	hypothetical protein	0.0032	0.0868	0.0884
Echinococcus granulosus	methionyl aminopeptidase 1 M24 family	0.0087	0.3579	0.4601
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0219	1	1
Brugia malayi	Methionine aminopeptidase protein type I	0.0087	0.3579	0.3579
Trypanosoma brucei	methionine aminopeptidase, putative	0.0087	0.3579	1
Mycobacterium ulcerans	methionine aminopeptidase	0.0055	0.2012	0.182
Trypanosoma cruzi	metallo- peptidase, Clan MG, Family M24	0.0087	0.3579	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0606	0.0606
Echinococcus granulosus	lamin dm0	0.0027	0.0606	0.0511
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.2599	0.707
Leishmania major	hypothetical protein, conserved	0.0032	0.0868	0.1893
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0219	1	1
Mycobacterium ulcerans	methionine aminopeptidase MapB	0.0055	0.2012	0.182
Trypanosoma cruzi	hypothetical protein, conserved	0.0067	0.2599	0.707
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M)	0.0055	0.2012	0.5671
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0219	1	1
Echinococcus granulosus	geminin	0.0168	0.7502	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0235	0.0235
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.3086	1
Leishmania major	hypothetical protein, conserved	0.0067	0.2599	0.707
Loa Loa (eye worm)	hypothetical protein	0.0077	0.3086	0.3086
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0868	0.1893
Toxoplasma gondii	methionine aminopeptidase	0.0087	0.3579	1
Mycobacterium tuberculosis	Methionine aminopeptidase MapA (map) (peptidase M) (MetAP)	0.0055	0.2012	0.2747
Brugia malayi	Probable ClpP-like protease	0.0077	0.3086	0.3086
Mycobacterium leprae	PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP)	0.0055	0.2012	0.5671
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0219	1	1
Schistosoma mansoni	lamin	0.0027	0.0606	0.0511
Plasmodium vivax	methionine aminopeptidase 1b, putative	0.0087	0.3579	1
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0868	0.0884
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.3086	0.2919
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0077	0.3086	1
Plasmodium falciparum	methionine aminopeptidase 1a, putative	0.0055	0.2012	0.4731
Echinococcus granulosus	lamin	0.0027	0.0606	0.0511
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0067	0.2599	0.2421
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0219	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0582	0.0582
Echinococcus multilocularis	methionyl aminopeptidase 1 (M24 family)	0.0087	0.3579	0.4601
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0055	0.2012	0.2445
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0868	0.1893
Toxoplasma gondii	methionine aminopeptidase, type i, putative	0.0055	0.2012	0.4731
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0235	0.0235
Schistosoma mansoni	methionyl aminopeptidase 1 (M24 family)	0.0055	0.2012	0.2445
Trypanosoma brucei	metallo- peptidase, Clan MG, Family M24	0.0087	0.3579	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.3086	0.8343
Trypanosoma brucei	hypothetical protein, conserved	0.0032	0.0868	0.1893
Schistosoma mansoni	lamin	0.0027	0.0606	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0606	0.0606
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0051	0.1782	0.2392
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0051	0.1782	0.2392
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.3086	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0219	1	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.3086	0.8343
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0219	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0606	0.0606
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0077	0.3086	0.3923

Activities

Activity type	Activity value	Assay description	Source	Reference
IZ (functional)	= 11 mm	Antifungal activity against Microsporum audouinii MUCC 545 after 48 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 12 mm	Antibacterial activity against Staphylococcus aureus NCIM 2079 after 18 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 12 mm	Antifungal activity against Trichophyton mentagrophytes MUCC 665 after 48 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 14 mm	Antifungal activity against Aspergillus niger MUCC 177 after 48 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 16 mm	Antibacterial activity against Bacillus subtilis NCIM 2063 after 18 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 18 mm	Antibacterial activity against Escherichia coli NCIM 2065 after 18 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 18 mm	Antifungal activity against Candida albicans MUCC 29 after 48 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 18 mm	Antibacterial activity against Escherichia coli NCIM 2065 after 18 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 18 mm	Antifungal activity against Candida albicans MUCC 29 after 48 hrs by disc diffusion method	ChEMBL.	17239491
IZ (functional)	= 24 mm	Antibacterial activity against Pseudomonas aeruginosa NCIM 2034 after 18 hrs by disc diffusion method	ChEMBL.	17239491
MIC (functional)	= 6 ug ml-1	Antibacterial activity against Bacillus subtilis NCIM 2063 after 18 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 6 ug ml-1	Antibacterial activity against Pseudomonas aeruginosa NCIM 2034 after 18 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 6 ug ml-1	Antifungal activity against Candida albicans MUCC 29 after 48 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 6 ug ml-1	Antifungal activity against Candida albicans MUCC 29 after 48 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 12.5 ug ml-1	Antibacterial activity against Staphylococcus aureus NCIM 2079 after 18 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 12.5 ug ml-1	Antibacterial activity against Escherichia coli NCIM 2065 after 18 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 12.5 ug ml-1	Antifungal activity against Trichophyton mentagrophytes MUCC 665 after 48 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 12.5 ug ml-1	Antifungal activity against Aspergillus niger MUCC 177 after 18 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 12.5 ug ml-1	Antibacterial activity against Escherichia coli NCIM 2065 after 18 hrs by tube dilution method	ChEMBL.	17239491
MIC (functional)	= 25 ug ml-1	Antifungal activity against Microsporum audouinii MUCC 545 after 48 hrs by tube dilution method	ChEMBL.	17239491
Time (functional)	= 29.28 min	Anthelmintic activity against Megascoplex konkanensis ICARBC 211 assessed as mean paralyzing time	ChEMBL.	17239491
Time (functional)	= 34.14 min	Anthelmintic activity against Pontoscolex corethrurus ICARBC 408 assessed as mean paralyzing time	ChEMBL.	17239491
Time (functional)	= 34.34 min	Anthelmintic activity against Eudrilus sp. assessed as mean paralyzing time	ChEMBL.	17239491
Time (functional)	= 45.46 min	Anthelmintic activity against Megascoplex konkanensis ICARBC 211 assessed as mean death time	ChEMBL.	17239491
Time (functional)	= 46.3 min	Anthelmintic activity against Eudrilus sp. assessed as mean death time	ChEMBL.	17239491
Time (functional)	= 47.82 min	Anthelmintic activity against Pontoscolex corethrurus ICARBC 408 assessed as mean death time	ChEMBL.	17239491

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: CHEMBL437005
PubChem: 16736222

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 435417