Detailed information for compound 435426

Basic information

Technical information
  • TDR Targets ID: 435426
  • Name: (2S)-1-[(2S)-2-[[4-(5,6-dimethyl-1H-benzimida zol-2-yl)-3,5-diiodobenzoyl]amino]-3-(1H-imid azol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
  • MW: 752.342 | Formula: C27H26I2N6O4
  • H donors: 4 H acceptors: 6 LogP: 4.27 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cc(I)c(c(c1)I)c1[nH]c2c(n1)cc(c(c2)C)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1
  • InChi: 1S/C27H26I2N6O4/c1-13-6-19-20(7-14(13)2)33-24(32-19)23-17(28)8-15(9-18(23)29)25(36)34-21(10-16-11-30-12-31-16)26(37)35-5-3-4-22(35)27(38)39/h6-9,11-12,21-22H,3-5,10H2,1-2H3,(H,30,31)(H,32,33)(H,34,36)(H,38,39)/t21-,22-/m0/s1
  • InChiKey: KDQIQLYVZOPSIE-VXKWHMMOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-1-[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
  • (2S)-1-[(2S)-2-[[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodophenyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinecarboxylic acid
  • (2S)-1-[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-phenyl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
  • (2S)-1-[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-benzoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]proline
  • (2S)-1-[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodobenzoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
  • (2S)-1-[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-benzoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
  • (2S)-1-[(2S)-2-[[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodophenyl]-oxomethyl]amino]-3-(3H-imidazol-4-yl)-1-oxopropyl]-2-pyrrolidinecarboxylic acid
  • (2S)-1-[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-benzoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]proline
  • (2S)-1-[(2S)-2-[[4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3,5-diiodo-phenyl]carbonylamino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis chromobox protein 1 0.0071 0.1361 0.1126
Brugia malayi chromobox protein homolog 3 0.004 0.0369 0.0171
Loa Loa (eye worm) hypothetical protein 0.0037 0.0296 0.0204
Brugia malayi Heterochromatin protein 1 0.0071 0.1361 0.1193
Brugia malayi Sodium:solute symporter family protein 0.0037 0.0296 0.0096
Schistosoma mansoni tar DNA-binding protein 0.0128 0.319 0.3076
Onchocerca volvulus 0.005 0.0699 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0037 0.0296 0.0033
Schistosoma mansoni hypothetical protein 0.0036 0.0265 0.0063
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0037 0.0296 0.0033
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0712 0.0524
Echinococcus granulosus tar DNA binding protein 0.0128 0.319 0.3005
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.8571 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0712 0.0524
Schistosoma mansoni hypothetical protein 0.0172 0.4568 0.4497
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.8571 1
Echinococcus granulosus geminin 0.0172 0.4568 0.4421
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0265 0.0063
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0037 0.0296 0.0033
Loa Loa (eye worm) hypothetical protein 0.0035 0.0203 0.0109
Echinococcus granulosus sodium:glucose cotransporter 0.0037 0.0296 0.0033
Schistosoma mansoni tar DNA-binding protein 0.0128 0.319 0.3076
Echinococcus granulosus sodium:myo inositol cotransporter 0.0037 0.0296 0.0033
Brugia malayi hypothetical protein 0.0036 0.0265 0.0063
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 0.8571 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.319 0.3076
Loa Loa (eye worm) hypothetical protein 0.005 0.0712 0.0627
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.319 0.3076
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0465 0.6123
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0712 0.0627
Giardia lamblia Fructose-bisphosphate aldolase 0.0297 0.8571 0.5
Onchocerca volvulus 0.0037 0.0296 0.332
Echinococcus granulosus chromobox protein 1 0.0071 0.1361 0.1126
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0369 0.0431
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.8571 1
Loa Loa (eye worm) TAR-binding protein 0.0128 0.319 0.3152
Echinococcus multilocularis tumor protein p63 0.0342 1 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.319 0.3076
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0369 0.0431
Loa Loa (eye worm) hypothetical protein 0.0339 0.9911 1
Brugia malayi TAR-binding protein 0.0128 0.319 0.3076
Loa Loa (eye worm) RNA binding protein 0.0128 0.319 0.3152
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.8571 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.8571 1
Echinococcus multilocularis tar DNA binding protein 0.0128 0.319 0.3005
Brugia malayi MH2 domain containing protein 0.0121 0.2971 0.2851
Schistosoma mansoni hypothetical protein 0.0172 0.4568 0.4497
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 0.8571 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0699 0.0615
Echinococcus granulosus chromobox protein 1 0.0071 0.1361 0.1126
Schistosoma mansoni chromobox protein 0.0071 0.1361 0.1193
Echinococcus multilocularis solute carrier family 5 0.0037 0.0296 0.0033
Trichomonas vaginalis chromobox protein, putative 0.0071 0.1361 0.1588
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0369 0.4531
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0145 0.3729 0.5
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0465 0.0543
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.2971 0.2929
Echinococcus granulosus sodium:glucose cotransporter 2 0.0037 0.0296 0.0033
Schistosoma mansoni tar DNA-binding protein 0.0128 0.319 0.3076
Echinococcus multilocularis high affinity choline transporter 1 0.0339 0.9911 0.9909
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.8571 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.319 0.3152
Loa Loa (eye worm) hypothetical protein 0.004 0.0369 0.0278
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.8571 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0145 0.3729 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.8571 1
Schistosoma mansoni sodium/solute symporter 0.0037 0.0296 0.0096
Echinococcus granulosus solute carrier family 5 0.0037 0.0296 0.0033
Echinococcus multilocularis chromobox protein 1 0.0071 0.1361 0.1126
Schistosoma mansoni chromobox protein 0.0071 0.1361 0.1193
Schistosoma mansoni inositol transporter 0.0037 0.0296 0.0096
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0037 0.0296 0.0033
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0465 0.0543
Trichomonas vaginalis chromobox protein, putative 0.0071 0.1361 0.1588
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0699 0.0511
Schistosoma mansoni inositol transporter 0.0037 0.0296 0.0096
Treponema pallidum fructose-bisphosphate aldolase 0.0297 0.8571 0.5
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0037 0.0296 0.5
Echinococcus multilocularis geminin 0.0172 0.4568 0.4421
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.2971 0.2929
Schistosoma mansoni high-affinity choline transporter 0.0339 0.9911 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0145 0.3729 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.1361 0.1289
Brugia malayi GH02984p 0.0339 0.9911 1
Brugia malayi RNA binding protein 0.0128 0.319 0.3076
Echinococcus granulosus high affinity choline transporter 1 0.0339 0.9911 0.9909

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 583.11 uM Growth inhibition of DLA cells after 3 hrs ChEMBL. 17239491
CC50 (functional) > 664.89 uM Growth inhibition of EAC cells after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 7.14 % Growth inhibition of EACcells at 31.25 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 10.71 % Growth inhibition of EAC cells at 125 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 10.71 % Growth inhibition of EAC cells at 62.5 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 13.15 % Growth inhibition of DLA cells at 31.25 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 28.57 % Growth inhibition of EAC cells at 250 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 28.94 % Growth inhibition of DLA cells at 62.5 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 34.21 % Growth inhibition of DLA cells at 125 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 35.71 % Growth inhibition of EAC cells at 500 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 42.1 % Growth inhibition of DLA cells at 250 ug/mL after 3 hrs ChEMBL. 17239491
Inhibition (functional) = 52.63 % Growth inhibition of DLA cells at 500 ug/mL after 3 hrs ChEMBL. 17239491
IZ (functional) = 10 mm Antifungal activity against Microsporum audouinii MUCC 545 after 48 hrs by disc diffusion method ChEMBL. 17239491
IZ (functional) = 13 mm Antibacterial activity against Staphylococcus aureus NCIM 2079 after 18 hrs by disc diffusion method ChEMBL. 17239491
IZ (functional) = 13 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 Antibacterial activity against Escherichia coli NCIM 2065 after 18 hrs by disc diffusion method ChEMBL. 17239491
IZ (functional) = 25 mm Antifungal activity against Candida albicans MUCC 29 after 48 hrs by disc diffusion method ChEMBL. 17239491
IZ (functional) = 25 mm Antifungal activity against Candida albicans MUCC 29 after 48 hrs by disc diffusion method ChEMBL. 17239491
IZ (functional) = 27 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 Trichophyton mentagrophytes MUCC 665 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 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) = 13.37 min Anthelmintic activity against Eudrilus sp. assessed as mean paralyzing time ChEMBL. 17239491
Time (functional) = 13.65 min Anthelmintic activity against Megascoplex konkanensis ICARBC 211 assessed as mean paralyzing time ChEMBL. 17239491
Time (functional) = 17.38 min Anthelmintic activity against Pontoscolex corethrurus ICARBC 408 assessed as mean paralyzing time ChEMBL. 17239491
Time (functional) = 22.38 min Anthelmintic activity against Megascoplex konkanensis ICARBC 211 assessed as mean death time ChEMBL. 17239491
Time (functional) = 23.86 min Anthelmintic activity against Eudrilus sp. assessed as mean death time ChEMBL. 17239491
Time (functional) = 29.33 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

Bibliographic References

1 literature reference was collected for this gene.

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