Detailed information for compound 1375768

Basic information

Technical information
  • TDR Targets ID: 1375768
  • Name: (1S,2R)-2-[[4-[(4-ethoxyphenyl)sulfamoyl]phen yl]carbamoyl]cyclohexane-1-carboxylic acid
  • MW: 446.517 | Formula: C22H26N2O6S
  • H donors: 3 H acceptors: 5 LogP: 3.03 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
  • InChi: 1S/C22H26N2O6S/c1-2-30-17-11-7-16(8-12-17)24-31(28,29)18-13-9-15(10-14-18)23-21(25)19-5-3-4-6-20(19)22(26)27/h7-14,19-20,24H,2-6H2,1H3,(H,23,25)(H,26,27)/t19-,20+/m1/s1
  • InChiKey: YCXHTJUDKURKBK-UXHICEINSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (1S,2R)-2-[[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]amino]-oxomethyl]-1-cyclohexanecarboxylic acid
  • ARONIS003373
  • ST040183
  • 2-({4-[(4-ethoxyanilino)sulfonyl]anilino}carbonyl)cyclohexanecarboxylic acid
  • MLS000704532
  • SMR000231495
  • UNM000003579601
  • AN-329/41402703

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0883 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0119 0.0379 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.0141 0.0141
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0883 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0119 0.0379 0.0379
Loa Loa (eye worm) cytochrome P450 family protein 0.0119 0.0379 0.0379
Echinococcus multilocularis Bromodomain containing protein 0.0393 0.3833 0.3833
Trichomonas vaginalis bromodomain containing protein, putative 0.0548 0.5783 0.3163
Loa Loa (eye worm) cytochrome P450 family protein 0.0215 0.159 0.159
Brugia malayi Bromodomain containing protein 0.0883 1 1
Trypanosoma brucei cytochrome P450, putative 0.0119 0.0379 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0883 1 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0102 0.0156 0.0014
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.0141 0.0141
Trichomonas vaginalis bromodomain-containing protein, putative 0.0883 1 1
Entamoeba histolytica bromodomain-containing protein 0.0393 0.3833 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0119 0.0379 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.0141 0.0141
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0102 0.0156 0.0156
Trichomonas vaginalis bromodomain-containing protein, putative 0.0548 0.5783 0.3163
Trichomonas vaginalis bromodomain-containing protein, putative 0.0548 0.5783 0.3163
Brugia malayi hypothetical protein 0.0335 0.3093 0.3093
Brugia malayi Cytochrome P450 family protein 0.0119 0.0379 0.0379
Brugia malayi Cytochrome P450 family protein 0.0119 0.0379 0.0379
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0102 0.0156 0.0156
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0102 0.0156 0.0156
Loa Loa (eye worm) CYP4Cod1 0.0119 0.0379 0.0379
Onchocerca volvulus 0.0393 0.3833 1
Brugia malayi Cytochrome P450 family protein 0.0215 0.159 0.159
Entamoeba histolytica bromodomain-containing protein 0.0393 0.3833 0.5
Giardia lamblia Kinase, putative 0.0393 0.3833 1
Echinococcus granulosus bromodomain containing 2 0.0883 1 1
Entamoeba histolytica bromodomain-containing protein 0.0393 0.3833 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0156 0.0156
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.0141 0.0141
Leishmania major cytochrome p450-like protein 0.0119 0.0379 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0119 0.0379 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0393 0.3833 0.3833
Trichomonas vaginalis conserved hypothetical protein 0.0548 0.5783 0.3163
Trichomonas vaginalis bromodomain-containing protein, putative 0.0548 0.5783 0.3163
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0102 0.0156 0.0156
Toxoplasma gondii bromodomain-containing protein 0.0393 0.3833 1
Trichomonas vaginalis conserved hypothetical protein 0.049 0.5044 0.1964
Echinococcus multilocularis bromodomain containing 2 0.0883 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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