Detailed information for compound 256062

Basic information

Technical information
  • TDR Targets ID: 256062
  • Name: pentyl 4-sulfamoylbenzoate
  • MW: 271.333 | Formula: C12H17NO4S
  • H donors: 1 H acceptors: 3 LogP: 2.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOC(=O)c1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C12H17NO4S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)18(13,15)16/h5-8H,2-4,9H2,1H3,(H2,13,15,16)
  • InChiKey: LGLRZKHJXSBVGX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-sulfamoylbenzoic acid pentyl ester
  • 4-sulfamoylbenzoic acid amyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0117 0.0561 0.5783
Brugia malayi Pre-SET motif family protein 0.0061 0.0226 0.071
Loa Loa (eye worm) hypothetical protein 0.0061 0.0226 0.071
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0125 0.0606 0.6388
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0135 0.0665 0.7168
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1698 0.3519
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0466 0.2623 0.4333
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0315 0.1729 0.1886
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0048 0.0152 0.0032
Onchocerca volvulus 0.048 0.2708 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0171 0.0879 0.4822
Giardia lamblia Fructose-bisphosphate aldolase 0.0309 0.1698 1
Trichomonas vaginalis conserved hypothetical protein 0.0799 0.4594 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0466 0.2623 0.448
Treponema pallidum penicillin-binding protein (pbp-2) 0.0799 0.4594 0.451
Trypanosoma brucei DNA polymerase IV, putative 0.0036 0.0084 0.1261
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0117 0.0561 0.2474
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0048 0.0152 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0151 0.0762 0.0749
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0048 0.0152 0.0032
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1482 0.8629 1
Loa Loa (eye worm) glutaminase 0.0289 0.158 0.6593
Trypanosoma brucei unspecified product 0.0036 0.0084 0.1261
Echinococcus granulosus L aminoadipate semialdehyde 0.0171 0.0879 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0033 0.0063 0.0942
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 0.1698 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0117 0.0561 0.0512
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0135 0.0665 0.3246
Loa Loa (eye worm) hypothetical protein 0.0171 0.0879 0.3547
Treponema pallidum penicillin-binding protein (pbp-1) 0.1714 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0125 0.1881
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1698 0.3519
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1698 0.3519
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0799 0.4594 0.7789
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0061 0.0226 0.1338
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0315 0.1729 0.2765
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0799 0.4594 0.5255
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0135 0.0665 0.7168
Mycobacterium ulcerans glutaminase 0.0289 0.158 0.171
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1698 0.3519
Chlamydia trachomatis transglycolase/transpeptidase 0.0781 0.4484 0.4399
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0135 0.0665 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0135 0.0665 1
Echinococcus granulosus transcription factor Dp 1 0.0078 0.033 0.2712
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0125 0.0606 0.6388
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.055 0.3121 0.3522
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0117 0.0561 0.5783
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0135 0.0665 0.2619
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0171 0.0879 0.3547
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1698 0.3519
Schistosoma mansoni lipoxygenase 0.0087 0.0384 0.117
Trypanosoma brucei hypothetical protein, conserved 0.0048 0.0152 0.2289
Trichomonas vaginalis glutaminase, putative 0.0289 0.158 0.3254
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0061 0.0226 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 0.1698 1
Schistosoma mansoni glutaminase 0.0289 0.158 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0135 0.0665 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Onchocerca volvulus 0.0171 0.0879 0.263
Brugia malayi Pre-SET motif family protein 0.0422 0.2363 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0061 0.0226 0.1338
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.055 0.3121 0.5205
Echinococcus multilocularis transcription factor Dp 1 0.0078 0.033 0.2712
Plasmodium vivax SET domain protein, putative 0.0061 0.0226 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0171 0.0879 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0117 0.0561 0.8431
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1013 0.5855 1
Trichomonas vaginalis set domain proteins, putative 0.048 0.2708 0.578
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0117 0.0561 0.0512
Brugia malayi glutaminase DH11.1 0.0289 0.158 0.6593
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1698 0.3519
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1698 0.3519
Trypanosoma brucei DNA polymerase kappa, putative 0.0033 0.0063 0.0942
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1714 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0135 0.0665 0.2619
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0315 0.1729 0.2954
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0135 0.0665 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 0.1698 0.3519
Leishmania major phosphopantetheinyl transferase-like protein 0.0048 0.0152 0.2289
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1013 0.5855 0.6738
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0125 0.1881
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0109 0.0514 0.1963
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0151 0.0762 0.1301
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1013 0.5855 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0117 0.0561 0.2166
Treponema pallidum fructose-bisphosphate aldolase 0.0309 0.1698 0.157
Treponema pallidum penicillin-binding protein (pbp-3) 0.1482 0.8629 0.8608
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0249 0.1341 0.2291
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0061 0.0226 0.1338
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0125 0.1881
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0058 0.0213 0.1163
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0422 0.2363 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0048 0.0152 0.026
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0135 0.0665 0.3319
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0117 0.0561 0.0958
Schistosoma mansoni lipoxygenase 0.0125 0.0606 0.2811
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.055 0.3121 0.533
Loa Loa (eye worm) glutaminase 2 0.0289 0.158 0.6593
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0151 0.0762 0.1069

Activities

Activity type Activity value Assay description Source Reference
Log K (binding) = 9.39 Binding affinity against human carbonic anhydrase (hCA). ChEMBL. 10602702
Log K (binding) = 9.39 Binding constant against human Carbonic anhydrase II ChEMBL. 15686888
Log K (binding) = 9.39 Binding affinity against human carbonic anhydrase (hCA). ChEMBL. 10602702
Log K (binding) = 9.39 Binding constant against human Carbonic anhydrase II ChEMBL. 15686888
logP (ADMET) = 2.71 Partition coefficient (logP) ChEMBL. 15686888

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

2 literature references were collected for this gene.

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