Detailed information for compound 1831371

Basic information

Technical information
  • TDR Targets ID: 1831371
  • Name: 1-(4-chlorophenyl)sulfonyl-2-methylbenzimidaz ole
  • MW: 306.767 | Formula: C14H11ClN2O2S
  • H donors: 0 H acceptors: 3 LogP: 3.7 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)S(=O)(=O)n1c(C)nc2c1cccc2
  • InChi: 1S/C14H11ClN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
  • InChiKey: KJHLIVKYTPTQGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-chlorophenyl)sulfonyl-2-methyl-benzimidazole
  • ZINC00237009
  • Oprea1_669114
  • Oprea1_699008
  • CBDivE_013668
  • 1-(4-Chloro-benzenesulfonyl)-2-methyl-1H-benzoimidazole
  • BAS 00378337

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 3 family, member A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_127094 All targets in OG5_127094
Trypanosoma congolense aldehyde dehydrogenase family, putative Get druggable targets OG5_127094 All targets in OG5_127094
Loa Loa (eye worm) aldehyde dehydrogenase 4 Get druggable targets OG5_127094 All targets in OG5_127094
Trypanosoma brucei aldehyde dehydrogenase family, putative Get druggable targets OG5_127094 All targets in OG5_127094
Echinococcus multilocularis ras gtp binding protein rho1 Get druggable targets OG5_127094 All targets in OG5_127094
Echinococcus granulosus ras gtp binding protein rho1 Get druggable targets OG5_127094 All targets in OG5_127094
Trypanosoma congolense aldehyde dehydrogenase family, putative Get druggable targets OG5_127094 All targets in OG5_127094
Candida albicans similar to aldehyde dehydrogenases Get druggable targets OG5_127094 All targets in OG5_127094
Mycobacterium ulcerans aldehyde dehydrogenase (NAD+) dependent Get druggable targets OG5_127094 All targets in OG5_127094
Trypanosoma cruzi aldehyde dehydrogenase family, putative Get druggable targets OG5_127094 All targets in OG5_127094
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_127094 All targets in OG5_127094
Trichomonas vaginalis succinate semialdehyde dehydrogenase, putative Get druggable targets OG5_127094 All targets in OG5_127094
Trypanosoma brucei gambiense aldehyde dehydrogenase family, putative Get druggable targets OG5_127094 All targets in OG5_127094
Candida albicans similar to aldehyde dehydrogenases Get druggable targets OG5_127094 All targets in OG5_127094
Brugia malayi Aldehyde dehydrogenase protein 4 Get druggable targets OG5_127094 All targets in OG5_127094
Echinococcus multilocularis aldehyde dehydrogenase family 3 member B1 Get druggable targets OG5_127094 All targets in OG5_127094
Candida albicans similar to aldehyde dehydrogenases Get druggable targets OG5_127094 All targets in OG5_127094
Candida albicans similar to aldehyde dehydrogenases Get druggable targets OG5_127094 All targets in OG5_127094
Schistosoma japonicum Rho-related GTP-binding protein RhoC precursor, putative Get druggable targets OG5_127094 All targets in OG5_127094
Candida albicans hypothetical protein Get druggable targets OG5_127094 All targets in OG5_127094
Echinococcus granulosus Fatty aldehyde dehydrogenase Get druggable targets OG5_127094 All targets in OG5_127094
Mycobacterium tuberculosis Probable aldehyde dehydrogenase (NAD+) dependent Get druggable targets OG5_127094 All targets in OG5_127094
Onchocerca volvulus Aldehyde dehydrogenase homolog Get druggable targets OG5_127094 All targets in OG5_127094
Echinococcus granulosus aldehyde dehydrogenase family 3 member B1 Get druggable targets OG5_127094 All targets in OG5_127094
Mycobacterium leprae PROBABLE ALDEHYDE DEHYDROGENASE (NAD+) DEPENDENT Get druggable targets OG5_127094 All targets in OG5_127094
Trypanosoma cruzi aldehyde dehydrogenase family, putative Get druggable targets OG5_127094 All targets in OG5_127094
Echinococcus multilocularis Fatty aldehyde dehydrogenase Get druggable targets OG5_127094 All targets in OG5_127094
Entamoeba histolytica aldehyde dehydrogenase 1, putative Get druggable targets OG5_127094 All targets in OG5_127094
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable aldehyde dehydrogenase NAD dependent AldA (aldehyde dehydrogenase [NAD+]) aldehyde dehydrogenase 3 family, member A1 453 aa 438 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum serine/threonine protein kinase KIN 0.0049 0.0437 0.5
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.0257 0.5264 0.6582
Brugia malayi hypothetical protein 0.0049 0.0421 0.0421
Leishmania major hypothetical protein, conserved 0.0122 0.2138 1
Trypanosoma brucei 5'-AMP-activated protein kinase subunit beta 0.0122 0.2138 1
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0049 0.0437 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0421 0.0421
Loa Loa (eye worm) hypothetical protein 0.0448 0.9717 0.9717
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0437 0.0546
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Echinococcus multilocularis AMPK beta subunit 0.0122 0.2138 0.2674
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0122 0.2138 0.2138
Echinococcus granulosus 5' AMP activated protein kinase subunit beta 1 0.0066 0.0819 0.1023
Loa Loa (eye worm) loechrig isoform VII 0.0374 0.7998 0.7998
Schistosoma mansoni serine/threonine protein kinase 0.0257 0.5264 0.6582
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0437 0.0546
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0421 0.0421
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Toxoplasma gondii 5'-AMP-activated protein kinase subunit beta-1 family protein, putative 0.0072 0.0971 1
Schistosoma mansoni protein kinase subunit beta 0.0122 0.2138 0.2674
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.0257 0.5264 0.6582
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Schistosoma mansoni protein kinase subunit gamma 0.0374 0.7998 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0437 0.0437
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0437 0.0546
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Loa Loa (eye worm) CAMK/CAMKL/BRSK protein kinase 0.0049 0.0437 0.0437
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Trypanosoma cruzi SNF1-related protein kinase regulatory subunit beta, putative 0.0122 0.2138 1
Giardia lamblia 5-AMP-activated protein kinase, gamma-1 subunit 0.0374 0.7998 1
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0437 0.0546
Brugia malayi loechrig isoform VII 0.0374 0.7998 0.7998
Entamoeba histolytica serine/threonine protein kinase, putative 0.0049 0.0437 1
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.0344 0.7294 0.912
Echinococcus granulosus 5' AMP activated protein kinase subunit gamma 0.0374 0.7998 1
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Giardia lamblia 5-AMP-activated protein kinase, beta-1 subunit 0.0122 0.2138 0.225
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.0257 0.5264 0.5264
Trypanosoma cruzi SNF1-related protein kinases, putative 0.0049 0.0437 0.2043
Trypanosoma cruzi 5'-AMP-activated protein kinase subunit beta, putative 0.0122 0.2138 1
Schistosoma mansoni protein kinase subunit beta 0.0066 0.0819 0.1023
Loa Loa (eye worm) 5'-AMP-activated protein kinase 0.0122 0.2138 0.2138
Trypanosoma brucei SNF1-related protein kinases, putative 0.0049 0.0437 0.2043
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.0374 0.7998 1
Onchocerca volvulus Alicorn homolog 0.0107 0.1778 1
Trypanosoma brucei 5'-AMP-activated protein kinase catalytic subunit alpha, putative 0.0049 0.0437 0.2043
Trichomonas vaginalis CAMK family protein kinase 0.0049 0.0437 1
Brugia malayi putative serine/threonine kinase SADA gamma 0.0049 0.0437 0.0437
Echinococcus granulosus serine:threonine kinase SAD 1 0.0049 0.0437 0.0546
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0122 0.2138 0.2138
Echinococcus multilocularis serine:threonine kinase SAD 1 0.0049 0.0437 0.0546
Trypanosoma cruzi 5'-AMP-activated protein kinase catalytic subunit alpha, putative 0.0049 0.0437 0.2043
Echinococcus multilocularis 5' AMP activated protein kinase subunit beta 1 0.0066 0.0819 0.1023
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative 0.0257 0.5264 0.5264
Echinococcus granulosus AMPK beta subunit 0.0122 0.2138 0.2674

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 1 min followed by substrate addition by spectrophotometric analysis ChEMBL. 24387105
IC50 (binding) Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 1 min followed by substrate addition by spectrophotometric analysis ChEMBL. 24387105
IC50 (binding) = 300 nM Inhibiton Assay BINDINGDB. No reference
IC50 (binding) = 0.3 uM Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis ChEMBL. 24387105
Inhibition (binding) Inhibition of human ALDH1A3 using propionaldehyde as substrate up to 100 uM preincubated for 1 min followed by substrate addition by spectrophotometric analysis ChEMBL. 24387105
Inhibition (binding) Inhibition of human ALDH1B1 using propionaldehyde as substrate up to 100 uM preincubated for 1 min followed by substrate addition by spectrophotometric analysis ChEMBL. 24387105
Inhibition (binding) Inhibition of human ALDH1A2 using propionaldehyde as substrate up to 100 uM preincubated for 1 min followed by substrate addition by spectrophotometric analysis ChEMBL. 24387105
Inhibition (binding) > 93 % Inhibition of ALDH3A1 in human SF-767 cell lysate using benzaldehyde as substrate at 10 uM preincubated for 1 min followed by substrate addition in presence of NADP+ relative to control ChEMBL. 24387105
Inhibition (binding) > 97 % Inhibition of ALDH3A1 in human A549 cell lysate using benzaldehyde as substrate at 10 uM preincubated for 1 min followed by substrate addition in presence of NADP+ relative to control ChEMBL. 24387105
Inhibition (binding) > 98 % Inhibition of recombinant ALDH3A1 (unknown origin) using benzaldehyde as substrate at 10 uM in presence of NADP+ relative to control ChEMBL. 24387105

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.

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