Detailed information for compound 353179

Basic information

Technical information
  • TDR Targets ID: 353179
  • Name: 1-propan-2-ylbenzimidazole-5-carboxylic acid
  • MW: 204.225 | Formula: C11H12N2O2
  • H donors: 1 H acceptors: 3 LogP: 1.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc2c(c1)ncn2C(C)C
  • InChi: 1S/C11H12N2O2/c1-7(2)13-6-12-9-5-8(11(14)15)3-4-10(9)13/h3-7H,1-2H3,(H,14,15)
  • InChiKey: SQIQIYYPWAELAC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-isopropylbenzimidazole-5-carboxylic acid
  • 1-isopropyl-5-benzimidazolecarboxylic acid
  • SBB011080
  • 1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
  • ASN 07759415

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxycarboxylic acid receptor 3 Starlite/ChEMBL 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
Loa Loa (eye worm) carboxylesterase 0.0022 0.0226 0.0208
Loa Loa (eye worm) hypothetical protein 0.002 0.0192 0.0172
Echinococcus multilocularis para nitrobenzyl esterase 0.0022 0.0226 0.0226
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0273 0.3916 0.3916
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.0192 0.5
Echinococcus multilocularis protein patched 0.0273 0.3916 0.3916
Echinococcus granulosus RUN 0.002 0.0192 0.0192
Onchocerca volvulus 0.0027 0.03 0.8827
Echinococcus granulosus lamin 0.0027 0.03 0.03
Loa Loa (eye worm) hypothetical protein 0.0022 0.0226 0.0208
Schistosoma mansoni microtubule-associated protein tau 0.0686 1 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0481 0.06
Echinococcus granulosus sterol regulatory element binding protein 0.0273 0.3916 0.3916
Echinococcus granulosus Niemann Pick C1 protein 0.0273 0.3916 0.3916
Loa Loa (eye worm) hypothetical protein 0.0022 0.0226 0.0208
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0663 0.966 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1849 0.1893
Schistosoma mansoni hypothetical protein 0.002 0.0192 0.0192
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.004 0.0481 0.0481
Schistosoma mansoni rab6-interacting 0.002 0.0192 0.0192
Schistosoma mansoni patched 1 0.0273 0.3916 0.3916
Echinococcus granulosus para nitrobenzyl esterase 0.0022 0.0226 0.0226
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0192 0.0192
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.004 0.0481 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0.0226 0.5
Brugia malayi intermediate filament protein 0.0027 0.03 0.0287
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0026 0.0026
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.004 0.0481 0.0481
Brugia malayi hypothetical protein 0.0022 0.0226 0.021
Echinococcus granulosus dnaJ subfamily B 0.0405 0.5859 0.5859
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0663 0.966 0.966
Schistosoma mansoni intermediate filament proteins 0.0027 0.03 0.03
Echinococcus multilocularis carboxylesterase 5A 0.0133 0.1849 0.1849
Mycobacterium tuberculosis Carboxylesterase LipT 0.0022 0.0226 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.004 0.0481 0.0481
Onchocerca volvulus 0.0022 0.0226 0.2799
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0663 0.966 1
Brugia malayi hypothetical protein 0.002 0.0192 0.0174
Loa Loa (eye worm) carboxylesterase 0.0022 0.0226 0.0208
Echinococcus multilocularis microtubule associated protein 2 0.0686 1 1
Schistosoma mansoni acetylcholinesterase 0.0022 0.0226 0.0226
Onchocerca volvulus 0.0022 0.0226 0.2799
Onchocerca volvulus 0.0022 0.0226 0.2799
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0091 0.0091
Brugia malayi CHE-14 protein 0.0273 0.3916 0.4039
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0481 0.06
Echinococcus granulosus geminin 0.0169 0.2377 0.2377
Schistosoma mansoni lamin 0.0027 0.03 0.03
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0192 0.0192
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0113 0.009
Schistosoma mansoni gliotactin 0.0022 0.0226 0.0226
Schistosoma mansoni BC026374 protein (S09 family) 0.0022 0.0226 0.0226
Echinococcus granulosus acetylcholinesterase 0.0133 0.1849 0.1849
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.0724 0.0724
Loa Loa (eye worm) hypothetical protein 0.0027 0.0293 0.0277
Echinococcus multilocularis dnaJ subfamily B 0.0405 0.5859 0.5859
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0226 0.0226
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0663 0.966 1
Echinococcus granulosus cpg binding protein 0.003 0.0339 0.0339
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0311 0.4477 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0663 0.966 1
Echinococcus multilocularis acetylcholinesterase 0.0133 0.1849 0.1849
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0481 0.06
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0022 0.0226 0.0208
Schistosoma mansoni hypothetical protein 0.0169 0.2377 0.2377
Schistosoma mansoni cpg binding protein 0.003 0.0339 0.0339
Brugia malayi Carboxylesterase family protein 0.0022 0.0226 0.021
Echinococcus multilocularis BC026374 protein (S09 family) 0.0022 0.0226 0.0226
Echinococcus granulosus lamin dm0 0.0027 0.03 0.03
Schistosoma mansoni neuroligin 3 (S09 family) 0.0022 0.0226 0.0226
Echinococcus multilocularis musashi 0.0027 0.03 0.03
Echinococcus granulosus BC026374 protein S09 family 0.0022 0.0226 0.0226
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0311 0.4477 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0026 0.0026
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.004 0.0481 0.0481
Schistosoma mansoni cpg binding protein 0.0028 0.0315 0.0315
Schistosoma mansoni rab6-interacting 0.002 0.0192 0.0192
Schistosoma mansoni polycystin 1-related 0.002 0.0192 0.0192
Echinococcus multilocularis neuroligin 0.0022 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.004 0.0481 0.0473
Echinococcus multilocularis Niemann Pick C1 protein 0.0273 0.3916 0.3916
Echinococcus granulosus intermediate filament protein 0.0027 0.03 0.03
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0663 0.966 0.966
Brugia malayi Carboxylesterase family protein 0.0022 0.0226 0.021
Loa Loa (eye worm) acetylcholinesterase 1 0.0133 0.1849 0.1893
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.0724 0.0724
Loa Loa (eye worm) hypothetical protein 0.0273 0.3916 0.4038
Trichomonas vaginalis conserved hypothetical protein 0.0273 0.3916 0.868
Echinococcus multilocularis cpg binding protein 0.003 0.0339 0.0339
Brugia malayi Carboxylesterase family protein 0.0022 0.0226 0.021
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0226 0.0226
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0311 0.4477 1
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0192 0.0192
Schistosoma mansoni hypothetical protein 0.0169 0.2377 0.2377
Echinococcus multilocularis RUN 0.002 0.0192 0.0192
Onchocerca volvulus 0.0027 0.03 0.8827
Echinococcus multilocularis lamin dm0 0.0027 0.03 0.03
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0689 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0022 0.0226 0.0226
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0311 0.4477 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.03 0.0287
Echinococcus granulosus acetylcholinesterase 0.0133 0.1849 0.1849
Brugia malayi Carboxylesterase family protein 0.0022 0.0226 0.021
Brugia malayi Carboxylesterase family protein 0.0133 0.1849 0.1894
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0192 0.0192
Echinococcus granulosus neuroligin 0.0022 0.0226 0.0226
Echinococcus multilocularis lamin 0.0027 0.03 0.03
Brugia malayi hypothetical protein 0.002 0.0192 0.0174
Loa Loa (eye worm) hypothetical protein 0.0133 0.1849 0.1893
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0022 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.0013 0.0091 0.0068
Schistosoma mansoni lamin 0.0027 0.03 0.03
Loa Loa (eye worm) hypothetical protein 0.002 0.0192 0.0172
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0663 0.966 0.966
Schistosoma mansoni hypothetical protein 0.0405 0.5859 0.5859
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0192 0.0192
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0784 0.0784
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0022 0.0226 0.0226
Schistosoma mansoni lipoxygenase 0.002 0.0192 0.0192
Loa Loa (eye worm) hypothetical protein 0.0022 0.0226 0.0208
Schistosoma mansoni lipoxygenase 0.0056 0.0724 0.0724
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.004 0.0481 0.0481
Onchocerca volvulus 0.0022 0.0226 0.2799
Echinococcus multilocularis sterol regulatory element binding protein 0.0273 0.3916 0.3916
Loa Loa (eye worm) hypothetical protein 0.0027 0.03 0.0285
Echinococcus multilocularis ubiquitin specific protease 41 0.004 0.0481 0.0481
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0113 0.0092
Loa Loa (eye worm) intermediate filament protein 0.0027 0.03 0.0285
Loa Loa (eye worm) hypothetical protein 0.0022 0.0226 0.0208
Loa Loa (eye worm) hypothetical protein 0.0022 0.0226 0.0208
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0273 0.3916 0.4038
Echinococcus multilocularis acetylcholinesterase 0.0133 0.1849 0.1849
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.1849 0.1849
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.03 0.0285
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0.0226 0.5
Brugia malayi Doublecortin family protein 0.002 0.0192 0.0174
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.004 0.0481 0.0474
Echinococcus granulosus carboxylesterase 5A 0.0133 0.1849 0.1849
Brugia malayi Carboxylesterase family protein 0.0133 0.1849 0.1894
Loa Loa (eye worm) doublecortin family protein 0.002 0.0192 0.0172
Echinococcus granulosus ubiquitin specific protease 41 0.004 0.0481 0.0481
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.004 0.0481 0.0481
Onchocerca volvulus 0.0022 0.0226 0.2799
Plasmodium falciparum LCCL domain-containing protein 0.002 0.0192 0.5
Schistosoma mansoni loxhd1 0.002 0.0192 0.0192
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0663 0.966 1
Echinococcus multilocularis geminin 0.0169 0.2377 0.2377
Echinococcus multilocularis protein dispatched 1 0.0273 0.3916 0.3916
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0315 0.03
Loa Loa (eye worm) hypothetical protein 0.0022 0.0226 0.0208
Echinococcus granulosus Protein patched homolog 1 0.0273 0.3916 0.3916
Loa Loa (eye worm) carboxylesterase 0.0133 0.1849 0.1893
Schistosoma mansoni cpg binding protein 0.003 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0663 0.966 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0084 0.006
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0192 0.0192
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0663 0.966 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0084 0.006
Brugia malayi CXXC zinc finger family protein 0.0028 0.0315 0.0302
Onchocerca volvulus 0.0028 0.0315 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Activity against GPR109a upto 100 uM ChEMBL. 16480258
Activity (functional) 0 Activity against GPR109a upto 100 uM ChEMBL. 16480258
EC50 (functional) = -5.47 Agonistic activity at GPR109b by cAMP whole cell assay ChEMBL. 16480258
Log EC50 (functional) = 5.47 Agonistic activity at GPR109b by cAMP whole cell assay ChEMBL. 16480258

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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