Detailed information for compound 501398

Basic information

Technical information
  • TDR Targets ID: 501398
  • Name: [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl ]propanoylamino]methyl]-3-(3,4-dimethylphenyl )propyl] 2,2-dimethylpropanoate
  • MW: 537.111 | Formula: C27H37ClN2O5S
  • H donors: 2 H acceptors: 4 LogP: 5.53 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(c1ccc(c(c1)Cl)NS(=O)(=O)C)C)NCC(Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C
  • InChi: 1S/C27H37ClN2O5S/c1-17-8-9-20(12-18(17)2)13-21(16-35-26(32)27(4,5)6)15-29-25(31)19(3)22-10-11-24(23(28)14-22)30-36(7,33)34/h8-12,14,19,21,30H,13,15-16H2,1-7H3,(H,29,31)
  • InChiKey: UJUTVGATQFTSHP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2-dimethylpropanoic acid [2-[[[2-[3-chloro-4-(methanesulfonamido)phenyl]-1-oxopropyl]amino]methyl]-3-(3,4-dimethylphenyl)propyl] ester
  • [2-[[2-[3-chloro-4-(methylsulfonylamino)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
  • 2,2-dimethylpropionic acid [2-[[2-[3-chloro-4-(methanesulfonamido)phenyl]propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] ester
  • [2-[[2-(3-chloro-4-methanesulfonamidophenyl)propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
  • [2-[[2-(3-chloro-4-methanesulfonamido-phenyl)propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
  • 2,2-dimethylpropanoic acid [2-[[[2-(3-chloro-4-methanesulfonamidophenyl)-1-oxopropyl]amino]methyl]-3-(3,4-dimethylphenyl)propyl] ester
  • 2,2-dimethylpropionic acid [2-[[2-(3-chloro-4-methanesulfonamido-phenyl)propanoylamino]methyl]-3-(3,4-dimethylphenyl)propyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid receptor 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
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0315 0.688 0.872
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0062 0.1094 0.138
Loa Loa (eye worm) hypothetical protein 0.0026 0.0279 0.0356
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0452 1 1
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0279 0.0296
Loa Loa (eye worm) hypothetical protein 0.0019 0.013 0.0165
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0279 0.5
Treponema pallidum methylenetetrahydrofolate dehydrogenase (folD) 0.0027 0.0299 0.5
Onchocerca volvulus 0.0062 0.1094 0.1234
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0279 0.0194
Loa Loa (eye worm) hypothetical protein 0.0019 0.013 0.0165
Echinococcus granulosus thymidylate synthase 0.0315 0.688 0.8767
Mycobacterium ulcerans bifunctional 5,10-methylene-tetrahydrofolate dehydrogenase/5,10-methylene-tetrahydrofolate cyclohydrolase 0.0027 0.0299 0.0219
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0279 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1094 0.1394
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.013 0.0074
Brugia malayi hypothetical protein 0.015 0.3109 0.3926
Echinococcus multilocularis follistatin 0.0042 0.0648 0.0811
Loa Loa (eye worm) agrin synaptic family protein 0.0042 0.0648 0.0825
Brugia malayi prostaglandin transporter 0.0062 0.1094 0.1341
Loa Loa (eye worm) hypothetical protein 0.0019 0.013 0.0165
Echinococcus granulosus methylenetetrahydrofolate dehydrogenase 0.0019 0.0111 0.0126
Loa Loa (eye worm) hypothetical protein 0.0019 0.013 0.0165
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0279 0.0224
Trypanosoma cruzi C-1-tetrahydrofolate synthase, cytoplasmic, putative 0.0027 0.0299 0.0243
Onchocerca volvulus Putative organic anion transporter 0.0062 0.1094 0.1234
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0279 0.0224
Schistosoma mansoni lamin 0.0029 0.036 0.0082
Schistosoma mansoni hypothetical protein 0.0185 0.3916 0.4793
Brugia malayi intermediate filament protein 0.0029 0.036 0.0401
Loa Loa (eye worm) hypothetical protein 0.0042 0.0648 0.0825
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0648 0.0825
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0452 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0279 0.0194
Loa Loa (eye worm) hypothetical protein 0.0042 0.0648 0.0825
Brugia malayi hypothetical protein 0.0062 0.1094 0.1341
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.036 0.0401
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.036 0.0459
Brugia malayi thymidylate synthase 0.0315 0.688 0.8761
Onchocerca volvulus 0.0062 0.1094 0.1234
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.015 0.3109 0.307
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0279 0.0194
Loa Loa (eye worm) hypothetical protein 0.0026 0.0279 0.0356
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0279 0.0194
Brugia malayi hypothetical protein 0.0062 0.1094 0.1341
Mycobacterium ulcerans hypothetical protein 0.0026 0.0279 0.0194
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0648 0.0595
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0648 0.0595
Schistosoma mansoni organic anion transporter 0.0062 0.1094 0.1054
Schistosoma mansoni agrin 0.0042 0.0648 0.0463
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0279 0.0296
Loa Loa (eye worm) hypothetical protein 0.0062 0.1094 0.1394
Chlamydia trachomatis dihydrofolate reductase 0.0357 0.7847 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1094 0.1394
Echinococcus granulosus Solute carrier organic anion transporter family 0.0062 0.1094 0.138
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0452 1 1
Loa Loa (eye worm) thymidylate synthase 0.0315 0.688 0.8769
Wolbachia endosymbiont of Brugia malayi bifunctional 5,10-methylene-tetrahydrofolate dehydrogenase/5,10-methylene-tetrahydrofolate cyclohydrolase 0.0027 0.0299 0.5
Mycobacterium tuberculosis Hypothetical protein 0.015 0.3109 0.388
Onchocerca volvulus 0.0029 0.036 0.0123
Trypanosoma cruzi C-1-tetrahydrofolate synthase, cytoplasmic, putative 0.0027 0.0299 0.0243
Loa Loa (eye worm) hypothetical protein 0.0029 0.0348 0.0444
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.013 0.0031
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0042 0.0648 0.0769
Toxoplasma gondii protease inhibitor PI2 0.0042 0.0648 0.0595
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0357 0.7847 1
Toxoplasma gondii transporter, major facilitator family protein 0.0062 0.1094 0.1043
Onchocerca volvulus 0.0062 0.1094 0.1234
Schistosoma mansoni dihydrofolate reductase 0.0357 0.7847 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0042 0.0648 0.0769
Leishmania major C-1-tetrahydrofolate synthase, cytoplasmic, putative 0.0027 0.0299 0.002
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0357 0.7847 1
Echinococcus granulosus geminin 0.0185 0.3916 0.4983
Echinococcus multilocularis thymidylate synthase 0.0315 0.688 0.8767
Echinococcus multilocularis geminin 0.0185 0.3916 0.4983
Schistosoma mansoni organic anion transporter 0.0062 0.1094 0.1054
Brugia malayi sodium-independent organic anion transporter family protein 0.0062 0.1094 0.1341
Brugia malayi SPARC precursor 0.0042 0.0648 0.0769
Schistosoma mansoni intermediate filament proteins 0.0029 0.036 0.0082
Echinococcus multilocularis lamin 0.0029 0.036 0.0444
Loa Loa (eye worm) hypothetical protein 0.0062 0.1094 0.1394
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0279 0.0194
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0048 0.0061
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0062 0.1094 0.138
Schistosoma mansoni follistatin 0.0042 0.0648 0.0463
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0042 0.0648 0.0769
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0648 0.0595
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0279 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.013 0.0165
Echinococcus granulosus lamin 0.0029 0.036 0.0444
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0042 0.0648 0.0595
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0279 0.0296
Schistosoma mansoni lamin 0.0029 0.036 0.0082
Onchocerca volvulus Putative organic anion transporter 0.0062 0.1094 0.1234
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0357 0.7847 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.036 0.0459
Trichomonas vaginalis conserved hypothetical protein 0.015 0.3109 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0279 0.0356
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0452 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1094 0.1394
Echinococcus multilocularis dihydrofolate reductase 0.0357 0.7847 1
Echinococcus multilocularis lamin dm0 0.0029 0.036 0.0444
Onchocerca volvulus 0.0029 0.036 0.0123
Echinococcus multilocularis agrin 0.0042 0.0648 0.0811
Onchocerca volvulus Putative organic anion transporter 0.0062 0.1094 0.1234
Echinococcus granulosus agrin 0.0042 0.0648 0.0811
Echinococcus multilocularis expressed protein 0.0042 0.0648 0.0811
Echinococcus granulosus lamin dm0 0.0029 0.036 0.0444
Onchocerca volvulus 0.0062 0.1094 0.1234
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0042 0.0648 0.0769
Brugia malayi dihydrofolate reductase family protein 0.0357 0.7847 1
Brugia malayi secreted modular calcium-binding protein 1 0.0042 0.0648 0.0769
Trypanosoma cruzi MFS transporter, putative 0.0062 0.1094 0.1043
Onchocerca volvulus 0.0062 0.1094 0.1234
Loa Loa (eye worm) hypothetical protein 0.0042 0.0648 0.0825
Echinococcus multilocularis methylenetetrahydrofolate dehydrogenase 0.0019 0.0111 0.0126
Echinococcus granulosus dihydrofolate reductase 0.0357 0.7847 1
Echinococcus granulosus follistatin 0.0042 0.0648 0.0811
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0279 0.0194
Onchocerca volvulus 0.0315 0.688 1
Chlamydia trachomatis bifunctional methylenetetrahydrofolate dehydrogenase/methenyltetrahydrofolate cyclohydrolase 0.0027 0.0299 0.0219
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0279 0.0194
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0062 0.1094 0.1394
Loa Loa (eye worm) hypothetical protein 0.0062 0.1094 0.1394
Schistosoma mansoni hypothetical protein 0.0185 0.3916 0.4793
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0315 0.688 0.8752
Echinococcus multilocularis musashi 0.0029 0.036 0.0444
Onchocerca volvulus 0.0042 0.0648 0.0558
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0315 0.688 0.8723
Echinococcus granulosus intermediate filament protein 0.0029 0.036 0.0444
Brugia malayi Dihydrofolate reductase 0.0357 0.7847 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.013 0.0074
Loa Loa (eye worm) hypothetical protein 0.0042 0.0648 0.0825
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0062 0.1094 0.138
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.0016
Loa Loa (eye worm) hypothetical protein 0.0062 0.1094 0.1394
Loa Loa (eye worm) intermediate filament protein 0.0029 0.036 0.0459
Brugia malayi sodium-independent organic anion transporter family protein 0.0062 0.1094 0.1341
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0452 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.0357 0.7847 1
Mycobacterium ulcerans thymidylate synthase 0.0315 0.688 0.8748
Brugia malayi sodium-independent organic anion transporter family protein 0.0062 0.1094 0.1341

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 16 % Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake relative to 300 nM capsaicin ChEMBL. 18072720
Activity (functional) = 16 % Agonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake relative to 300 nM capsaicin ChEMBL. 18072720
Ki (binding) = 11.3 nM Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells ChEMBL. 18072720
Ki (binding) = 11.3 nM Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells ChEMBL. 18072720
Ki (functional) = 36 nM Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake ChEMBL. 18072720
Ki (functional) = 36 nM Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as calcium 45 uptake ChEMBL. 18072720

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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