Detailed information for compound 1423798

Basic information

Technical information
  • TDR Targets ID: 1423798
  • Name: [2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxo ethyl] 3-(4-methylphenyl)sulfonylpropanoate
  • MW: 432.465 | Formula: C21H21FN2O5S
  • H donors: 0 H acceptors: 5 LogP: 2.22 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCN(c1ccc(cc1)F)C(=O)COC(=O)CCS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C21H21FN2O5S/c1-16-3-9-19(10-4-16)30(27,28)14-11-21(26)29-15-20(25)24(13-2-12-23)18-7-5-17(22)6-8-18/h3-10H,2,11,13-15H2,1H3
  • InChiKey: NTDNNCNEZQTUKW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxo-ethyl] 3-(4-methylphenyl)sulfonylpropanoate
  • 3-(4-methylphenyl)sulfonylpropanoic acid [2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-oxoethyl] ester
  • 3-(4-methylphenyl)sulfonylpropionic acid [2-[2-cyanoethyl-(4-fluorophenyl)amino]-2-keto-ethyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei hypothetical protein, conserved 0.0145 0.1929 0.2436
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0423 0.717 0.717
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0572 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0094 0.0962 0.0962
Trypanosoma brucei lanosterol synthase 0.0285 0.4563 0.5761
Loa Loa (eye worm) hypothetical protein 0.0053 0.0173 0.0173
Plasmodium vivax geranylgeranyltransferase, putative 0.0177 0.2525 0.3188
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0423 0.717 0.717
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0423 0.717 0.6494
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0145 0.1929 0.1929
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.0177 0.2525 0.2525
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0145 0.1929 0.1929
Trypanosoma cruzi hypothetical protein, conserved 0.0145 0.1929 0.2436
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0285 0.4573 0.5774
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0091 0.0091
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0572 1 1
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0145 0.1929 0.2436
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0462 0.792 0.792
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0423 0.717 0.717
Plasmodium vivax geranylgeranyl transferase type2 beta subunit, putative 0.0177 0.2525 0.3188
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0572 1 1
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.0177 0.2525 0.2525
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0462 0.792 0.792
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0572 1 1
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0145 0.1929 1
Trypanosoma cruzi geranylgeranyl transferase type II beta subunit, putative 0.0177 0.2525 0.3188
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0462 0.792 0.792
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0173 0.0173
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0462 0.792 0.792
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Giardia lamblia Rab geranylgeranyltransferase 0.0423 0.717 0.8748
Trypanosoma cruzi protein farnesyltransferase, putative 0.0462 0.792 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0091 0.0091
Leishmania major farnesyltransferase beta subunit 0.0462 0.792 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0173 0.0173
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0572 1 1
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0177 0.2525 0.2525
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0462 0.792 0.792
Loa Loa (eye worm) hypothetical protein 0.0075 0.0596 0.0596
Trypanosoma brucei geranylgeranyl transferase type II beta subunit, putative 0.0177 0.2525 0.3188
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0086 0.0812 0.0812
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0091 0.0091
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0423 0.717 0.9053
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0145 0.1929 0.2436
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0145 0.1929 0.1929
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Leishmania major geranylgeranyltransferase, putative 0.0177 0.2525 0.3188
Toxoplasma gondii hypothetical protein 0.0277 0.4419 0.5579
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0423 0.717 0.8748
Leishmania major lanosterol synthase, putative 0.0108 0.1216 0.1535
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0145 0.1929 0.1929
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0462 0.792 1
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0145 0.1929 0.2436
Trichomonas vaginalis protein farnesyltransferase beta subunit, putative 0.0177 0.2525 0.2525
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0423 0.717 0.717
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0462 0.792 0.792
Schistosoma mansoni voltage-gated potassium channel 0.0094 0.0962 0.0962
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0145 0.1929 0.1929
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0462 0.792 0.792
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0091 0.0091
Plasmodium falciparum geranylgeranyltransferase, putative 0.0177 0.2525 0.0995
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4432 0.9712
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0462 0.792 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0277 0.4419 0.4419
Entamoeba histolytica Rab geranylgeranyltransferase beta subunit, putative 0.0177 0.2525 0.0738
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0462 0.792 0.792
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0462 0.792 0.7423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0091 0.0091
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0091 0.0091
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0423 0.717 0.717
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0572 1 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.2525 0.2525
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0145 0.1929 0.2436
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0462 0.792 1
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0462 0.792 1
Trypanosoma cruzi lanosterol synthase, putative 0.0285 0.4563 0.5761
Giardia lamblia Prenyltransferase 0.0462 0.792 1
Loa Loa (eye worm) hypothetical protein 0.0423 0.717 0.717
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0145 0.1929 0.1929
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.2525 0.3188
Giardia lamblia Rab geranylgeranyltransferase 0.0177 0.2525 0.0995
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0572 1 1
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0145 0.1929 0.2436
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0091 0.0091
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0462 0.792 0.792
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.0177 0.2525 0.2525
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.2525 0.3188
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0086 0.0812 0.0812
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0285 0.4563 1
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0177 0.2525 0.3188
Loa Loa (eye worm) hypothetical protein 0.0177 0.2525 0.2525
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0145 0.1929 0.2436
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0145 0.1929 0.1929
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0091 0.0091
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0423 0.717 0.717
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0081 0.0704 0.0704
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0086 0.0812 0.0812
Trypanosoma cruzi protein farnesyltransferase, putative 0.0462 0.792 1
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0462 0.792 0.792
Trypanosoma cruzi hypothetical protein, conserved 0.0145 0.1929 0.2436
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0462 0.792 0.792
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0086 0.0812 0.0812
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0173 0.0173
Toxoplasma gondii hypothetical protein 0.0145 0.1929 0.2436
Toxoplasma gondii Rab geranylgeranyl transferase type II beta subunit, putative 0.0177 0.2525 0.3188
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0423 0.717 0.717
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0091 0.0091
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0145 0.1929 0.2436
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0423 0.717 0.717
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Trypanosoma cruzi lanosterol synthase, putative 0.0285 0.4563 0.5761
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0145 0.1929 0.2436
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0145 0.1929 0.1929
Plasmodium falciparum geranylgeranyl transferase type2 beta subunit, putative 0.0177 0.2525 0.0995
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0081 0.0704 0.0704

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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
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

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

No literature references available for this target.

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