Detailed information for compound 1441706

Basic information

Technical information
  • TDR Targets ID: 1441706
  • Name: methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulf anyl-3-nitrobenzoate
  • MW: 352.405 | Formula: C16H20N2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])SCC(=O)NC1CCCCC1
  • InChi: 1S/C16H20N2O5S/c1-23-16(20)11-7-8-14(13(9-11)18(21)22)24-10-15(19)17-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,17,19)
  • InChiKey: RULRIFKPXKSRTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 4-[2-(cyclohexylamino)-2-oxo-ethyl]sulfanyl-3-nitro-benzoate
  • 4-[[2-(cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
  • 4-[[2-(cyclohexylamino)-2-keto-ethyl]thio]-3-nitro-benzoic acid methyl ester
  • Oprea1_322100
  • MLS000583936
  • SMR000206922
  • methyl 4-{[2-(cyclohexylamino)-2-oxoethyl]thio}-3-nitrobenzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis neuroligin 0.1463 0.168 0.168
Brugia malayi Carboxylesterase family protein 0.1463 0.168 0.168
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1463 0.168 0.168
Brugia malayi MH2 domain containing protein 0.0144 0.0155 0.0155
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.004 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.1463 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.1463 0.168 0.168
Brugia malayi hypothetical protein 0.1463 0.168 0.168
Echinococcus multilocularis acetylcholinesterase 0.8661 1 1
Loa Loa (eye worm) carboxylesterase 0.1463 0.168 0.168
Echinococcus granulosus BC026374 protein S09 family 0.1463 0.168 0.168
Loa Loa (eye worm) carboxylesterase 0.1463 0.168 0.168
Echinococcus granulosus acetylcholinesterase 0.8661 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.004 0.5
Brugia malayi Carboxylesterase family protein 0.8661 1 1
Echinococcus granulosus acetylcholinesterase 0.8661 1 1
Loa Loa (eye worm) inositol-1 0.0045 0.004 0.004
Schistosoma mansoni inositol monophosphatase 0.0045 0.004 0.004
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0155 0.0155
Schistosoma mansoni gliotactin 0.1463 0.168 0.168
Brugia malayi Muscleblind-like protein 0.018 0.0197 0.0197
Schistosoma mansoni inositol monophosphatase 0.0045 0.004 0.004
Onchocerca volvulus 0.1463 0.168 0.5
Loa Loa (eye worm) hypothetical protein 0.1463 0.168 0.168
Echinococcus granulosus para nitrobenzyl esterase 0.1463 0.168 0.168
Brugia malayi Carboxylesterase family protein 0.1463 0.168 0.168
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1463 0.168 0.168
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.004 0.004
Loa Loa (eye worm) acetylcholinesterase 1 0.8661 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.0197 0.0197
Echinococcus granulosus neuroligin 0.1463 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.018 0.0197 0.0197
Echinococcus multilocularis acetylcholinesterase 0.8661 1 1
Loa Loa (eye worm) hypothetical protein 0.1463 0.168 0.168
Loa Loa (eye worm) carboxylesterase 0.8661 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0035 0.5
Onchocerca volvulus 0.1463 0.168 0.5
Echinococcus multilocularis carboxylesterase 5A 0.8661 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.1463 0.168 1
Onchocerca volvulus 0.1463 0.168 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.0197 0.0197
Echinococcus multilocularis BC026374 protein (S09 family) 0.1463 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.1463 0.168 0.168
Onchocerca volvulus 0.1463 0.168 0.5
Loa Loa (eye worm) hypothetical protein 0.1463 0.168 0.168
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.004 0.5
Schistosoma mansoni acetylcholinesterase 0.1463 0.168 0.168
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.004 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.1463 0.168 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.1463 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.1463 0.168 0.168
Echinococcus granulosus muscleblind protein 0.018 0.0197 0.0197
Trichomonas vaginalis spcc417.12 protein, putative 0.1463 0.168 1
Schistosoma mansoni BC026374 protein (S09 family) 0.1463 0.168 0.168
Echinococcus multilocularis muscleblind protein 1 0.018 0.0197 0.0197
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.8661 1 1
Loa Loa (eye worm) hypothetical protein 0.1463 0.168 0.168
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1463 0.168 0.168
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1463 0.168 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1463 0.168 1
Loa Loa (eye worm) hypothetical protein 0.8661 1 1
Echinococcus granulosus carboxylesterase 5A 0.8661 1 1
Onchocerca volvulus 0.1463 0.168 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.004 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.1463 0.168 0.168
Brugia malayi Carboxylesterase family protein 0.1463 0.168 0.168
Brugia malayi Carboxylesterase family protein 0.1463 0.168 0.168
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.004 0.004
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.004 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.004 0.5
Brugia malayi Inositol-1 0.0045 0.004 0.004
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0155 0.0155
Echinococcus granulosus family S9 non peptidase ue S09 family 0.1463 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.8661 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.1463 0.168 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) 3.5481 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 13.1154 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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.

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