Detailed information for compound 1485388

Basic information

Technical information
  • TDR Targets ID: 1485388
  • Name: 2-(2-propylsulfanylbenzimidazol-1-yl)acetic a cid
  • MW: 250.317 | Formula: C12H14N2O2S
  • H donors: 1 H acceptors: 3 LogP: 2.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1nc2c(n1CC(=O)O)cccc2
  • InChi: 1S/C12H14N2O2S/c1-2-7-17-12-13-9-5-3-4-6-10(9)14(12)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
  • InChiKey: MDNUAWLMWHDNGD-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2-(propylthio)-1-benzimidazolyl]acetic acid
  • 2-[2-(propylthio)benzimidazol-1-yl]acetic acid
  • 2-(2-propylsulfanylbenzimidazol-1-yl)ethanoic acid
  • EU-0034681
  • MLS000715557
  • SMR000275536
  • Oprea1_794893
  • AG-690/09920057
  • (2-Propylsulfanyl-benzoimidazol-1-yl)-acetic acid
  • BAS 03592081

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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 0.0266 0.0339 0.0339
Brugia malayi amine oxidase, flavin-containing family protein 0.0266 0.0339 0.5
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Plasmodium vivax hypothetical protein, conserved 0.0266 0.0339 0.5
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0266 0.0339 0.0397
Mycobacterium ulcerans protoporphyrinogen oxidase 0.2024 1 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.2024 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.1758 0.8536 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.2024 1 1
Schistosoma mansoni amine oxidase 0.0266 0.0339 0.0339
Mycobacterium tuberculosis Possible oxidoreductase 0.0266 0.0339 0.0108
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0266 0.0339 0.0339
Plasmodium falciparum protoporphyrinogen oxidase 0.0266 0.0339 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0266 0.0339 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0266 0.0339 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.2024 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0266 0.0339 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0266 0.0339 0.5
Onchocerca volvulus 0.0266 0.0339 0.5
Schistosoma mansoni amine oxidase 0.0266 0.0339 0.0339
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1758 0.8536 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0266 0.0339 0.0108
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Brugia malayi SWIRM domain containing protein 0.0266 0.0339 0.5
Brugia malayi hypothetical protein 0.0266 0.0339 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0266 0.0339 0.5
Plasmodium vivax hypothetical protein, conserved 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
Loa Loa (eye worm) hypothetical protein 0.0266 0.0339 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0266 0.0339 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0266 0.0339 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0266 0.0339 0.0339
Leishmania major UDP-galactopyranose mutase 0.0266 0.0339 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0266 0.0339 0.0397

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 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) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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

Species name Source Reference Is orphan
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.

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