Detailed information for compound 1293771

Basic information

Technical information
  • TDR Targets ID: 1293771
  • Name: 3-propyl-5-(trifluoromethyl)-1H-benzimidazole -2-thione
  • MW: 260.279 | Formula: C11H11F3N2S
  • H donors: 0 H acceptors: 1 LogP: 3.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c(S)nc2c1cc(cc2)C(F)(F)F
  • InChi: 1S/C11H11F3N2S/c1-2-5-16-9-6-7(11(12,13)14)3-4-8(9)15-10(16)17/h3-4,6H,2,5H2,1H3,(H,15,17)
  • InChiKey: WQJPVWAGTNRUIJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000771014
  • SMR000344131
  • ZINC02647838

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0252 0.0765
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1706 0.5177
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1706 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.3294 0.3717
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.3294 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0451 0.0237
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3294 0.3294
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1706 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8646 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.3294 0.3717
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1194 0.1122
Schistosoma mansoni kinase 0.0058 0.1107 0.281
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1706 0.1924
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3294 0.3294
Leishmania major hypothetical protein, conserved 0.0257 0.8863 1
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.3294 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1194 0.1122
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.8863 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1194 0.1122
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3294 0.3294
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1194 0.1122
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3294 0.3294
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.3294 0.3624
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1048 0.1048
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0252 0.0765
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1048 0.1048
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.8863 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0252 0.0765
Brugia malayi Pre-SET motif family protein 0.0251 0.8646 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.02 0.0608
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3294 0.3294
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1706 0.4778
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.8863 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3294 0.3294
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.3294 0.3624
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.3294 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1706 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3294 0.3294
Loa Loa (eye worm) hypothetical protein 0.0041 0.0451 0.0237
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1706 0.5177
Giardia lamblia Kinase, PLK 0.0114 0.3294 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1706 1
Schistosoma mansoni hypothetical protein 0.0041 0.0451 0.0654
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1706 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.3294 0.3717
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.3294 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.3294 0.3121
Plasmodium vivax SET domain protein, putative 0.0036 0.0252 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1706 0.4778

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.6213 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 44.5625 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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