Detailed information for compound 1400636

Basic information

Technical information
  • TDR Targets ID: 1400636
  • Name: 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-y l]acetic acid
  • MW: 264.343 | Formula: C13H16N2O2S
  • H donors: 1 H acceptors: 3 LogP: 3.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CSc1nc2c(n1CC(=O)O)cccc2)C
  • InChi: 1S/C13H16N2O2S/c1-9(2)8-18-13-14-10-5-3-4-6-11(10)15(13)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
  • InChiKey: RORKUFLJWBBGHV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-isobutylsulfanylbenzimidazol-1-yl)acetic acid
  • 2-[2-(isobutylthio)-1-benzimidazolyl]acetic acid
  • 2-[2-(isobutylthio)benzimidazol-1-yl]acetic acid
  • 2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]ethanoic acid
  • MLS000703430
  • SBB007439
  • SMR000273894
  • (2-Isobutylsulfanyl-benzoimidazol-1-yl)-acetic acid
  • BAS 00385258
  • Oprea1_195336
  • Oprea1_609536
  • EU-0010586

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1758 0.8536 1
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Echinococcus multilocularis 0.0266 0.0339 0.0339
Trypanosoma cruzi UDP-galactopyranose mutase 0.0266 0.0339 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0266 0.0339 0.5
Brugia malayi SWIRM domain containing protein 0.0266 0.0339 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0266 0.0339 0.0339
Onchocerca volvulus 0.0266 0.0339 0.5
Plasmodium vivax hypothetical protein, conserved 0.0266 0.0339 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0266 0.0339 0.5
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0266 0.0339 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0266 0.0339 0.0397
Echinococcus granulosus lysine specific histone demethylase 1A 0.0266 0.0339 0.0397
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0266 0.0339 0.5
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0266 0.0339 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0266 0.0339 0.0108
Schistosoma mansoni amine oxidase 0.0266 0.0339 0.0339
Toxoplasma gondii histone lysine-specific demethylase 0.0266 0.0339 0.5
Schistosoma mansoni amine oxidase 0.0266 0.0339 0.0339
Mycobacterium tuberculosis Conserved hypothetical protein 0.0266 0.0339 0.0108
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0266 0.0339 0.5
Leishmania major UDP-galactopyranose mutase 0.0266 0.0339 0.5
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0266 0.0339 0.5
Plasmodium vivax hypothetical protein, conserved 0.0266 0.0339 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0266 0.0339 0.5
Echinococcus granulosus protoporphyrinogen oxidase 0.1758 0.8536 1
Brugia malayi hypothetical protein 0.0266 0.0339 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0266 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 1.0418 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.9093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 6.3096 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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.

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