Detailed information for compound 1071105

Basic information

Technical information
  • TDR Targets ID: 1071105
  • Name: 2-[[4-[(2-chloro-6-fluorophenyl)methyl]-[1,2, 4]triazolo[5,4-b]benzimidazol-1-yl]sulfanyl]- 1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
  • MW: 565.061 | Formula: C28H26ClFN6O2S
  • H donors: 0 H acceptors: 3 LogP: 6.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)CSc1nnc2n1c1ccccc1n2Cc1c(F)cccc1Cl
  • InChi: 1S/C28H26ClFN6O2S/c1-38-25-12-5-4-11-24(25)33-13-15-34(16-14-33)26(37)18-39-28-32-31-27-35(17-19-20(29)7-6-8-21(19)30)22-9-2-3-10-23(22)36(27)28/h2-12H,13-18H2,1H3
  • InChiKey: ULOHSBOAIGGVJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-[(2-chloro-6-fluoro-phenyl)methyl]-[1,2,4]triazolo[5,4-b]benzimidazol-1-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
  • 2-[[4-[(2-chloro-6-fluorophenyl)methyl]-[1,2,4]triazolo[5,4-b]benzimidazol-1-yl]thio]-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone
  • 2-[[4-(2-chloro-6-fluoro-benzyl)-[1,2,4]triazolo[5,4-b]benzimidazol-1-yl]thio]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
  • ASN 06943351

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
Schistosoma mansoni hypothetical protein 0.0132 0.4523 0.857
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0597 0.0779
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.388 0.3714
Echinococcus granulosus geminin 0.0132 0.4523 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0632 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.3198 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0713 0.1888
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.3336 0.3154
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.3336 0.8494
Loa Loa (eye worm) hypothetical protein 0.0116 0.3778 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.3198 0.6889
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0713 0.1888
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0597 0.0779
Loa Loa (eye worm) hypothetical protein 0.0116 0.3778 1
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0805 0.184
Mycobacterium tuberculosis Probable reductase 0.0106 0.3336 0.3154
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.3198 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.3198 0.8465
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.3198 1
Trypanosoma brucei trypanothione reductase 0.0047 0.0597 0.1131
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.3336 0.3154
Brugia malayi beta-lactamase family protein 0.0039 0.0266 0.0703
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0047 0.0632 0.0861
Loa Loa (eye worm) beta-lactamase 0.0039 0.0266 0.0703
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.3198 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.3198 1
Brugia malayi Thioredoxin reductase 0.0047 0.0597 0.158
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.3198 1
Schistosoma mansoni aldehyde dehydrogenase 0.0047 0.0632 0.1197
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0047 0.0632 0.0861
Schistosoma mansoni hypothetical protein 0.0132 0.4523 0.857
Giardia lamblia Kinase, PLK 0.0103 0.3198 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0597 0.0341
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.3198 0.606
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.388 1
Schistosoma mansoni kinase 0.0052 0.0868 0.1644
Loa Loa (eye worm) hypothetical protein 0.0039 0.0266 0.0703
Loa Loa (eye worm) hypothetical protein 0.0039 0.0266 0.0703
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.3198 0.8465
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0266 0.0503
Loa Loa (eye worm) hypothetical protein 0.0039 0.0266 0.0703
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.3198 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0103 0.3198 0.8349
Brugia malayi beta-lactamase 0.0039 0.0266 0.0703
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0266 0.0703
Loa Loa (eye worm) glutathione reductase 0.0047 0.0597 0.158
Echinococcus multilocularis geminin 0.0132 0.4523 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.3336 0.3154
Brugia malayi beta-lactamase family protein 0.0039 0.0266 0.0703
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0266 0.0503
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.388 0.3714
Onchocerca volvulus Huntingtin homolog 0.0116 0.3778 1
Plasmodium falciparum glutathione reductase 0.0047 0.0597 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0047 0.0632 0.1197
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0597 0.158
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0713 0.1888
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.3336 0.3154
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.3198 1
Trypanosoma brucei polo-like protein kinase 0.0103 0.3198 1
Brugia malayi hypothetical protein 0.0116 0.3778 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.0597 1
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0597 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0047 0.0632 0.1249
Brugia malayi glutathione reductase 0.0047 0.0597 0.158
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0632 1
Onchocerca volvulus Huntingtin homolog 0.0116 0.3778 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.3198 0.6889
Loa Loa (eye worm) hypothetical protein 0.0039 0.0266 0.0703
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0047 0.0632 0.0376
Leishmania major trypanothione reductase 0.0047 0.0597 0.1131
Loa Loa (eye worm) hypothetical protein 0.0049 0.0713 0.1888
Toxoplasma gondii aldehyde dehydrogenase 0.0047 0.0632 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0266 0.0703
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0597 0.1131
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0805 0.184
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.388 0.3714
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.3198 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0266 0.0703
Toxoplasma gondii thioredoxin reductase 0.0047 0.0597 0.9051
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.3198 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.3336 0.3154
Plasmodium falciparum thioredoxin reductase 0.0047 0.0597 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.3198 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0632 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0266 0.0703

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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