Detailed information for compound 1361394

Basic information

Technical information
  • TDR Targets ID: 1361394
  • Name: [2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(4- acetamidophenyl)sulfonylamino]propanoate
  • MW: 411.473 | Formula: C18H25N3O6S
  • H donors: 3 H acceptors: 5 LogP: 1 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCC1)COC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)NC(=O)C)C
  • InChi: 1S/C18H25N3O6S/c1-12(18(24)27-11-17(23)20-14-5-3-4-6-14)21-28(25,26)16-9-7-15(8-10-16)19-13(2)22/h7-10,12,14,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)/t12-/m0/s1
  • InChiKey: BKYHYKJLQVJNJU-LBPRGKRZSA-N  

Network

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Synonyms

  • [2-(cyclopentylamino)-2-oxo-ethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
  • (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoic acid [2-(cyclopentylamino)-2-oxoethyl] ester
  • (2S)-2-[(4-acetamidophenyl)sulfonylamino]propionic acid [2-(cyclopentylamino)-2-keto-ethyl] ester
  • ZINC06664050
  • T5237630

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470

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 nuclear receptor 2DBD gamma 0.0069 0.0369 0.0384
Brugia malayi beta-lactamase family protein 0.0043 0.0095 0.0104
Loa Loa (eye worm) runx1 0.0067 0.0348 0.0382
Mycobacterium ulcerans beta-lactamase 0.0043 0.0095 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0069 0.0369 0.0369
Schistosoma mansoni coup transcription factor 0.0069 0.0369 0.0369
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0036 0.0019 0.0019
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0624 0.1137
Echinococcus multilocularis transcription factor Dp 1 0.0512 0.5124 0.5333
Schistosoma mansoni retinoic acid receptor RXR 0.0966 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0404
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0186 0.0204
Onchocerca volvulus 0.0286 0.2699 0.5012
Onchocerca volvulus 0.0043 0.0095 0.0149
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0056 0.0058
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0624 0.0624
Loa Loa (eye worm) hypothetical protein 0.0036 0.0019 0.0021
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0624 0.2032
Schistosoma mansoni lozenge 0.0067 0.0348 0.0348
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0069 0.0369 0.0404
Schistosoma mansoni nuclear hormone receptor 0.0069 0.0369 0.0369
Brugia malayi nuclear receptor RXR 0.0036 0.0019 0.0021
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0095 0.0104
Echinococcus multilocularis thyroid hormone receptor alpha 0.0069 0.0369 0.0384
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0069 0.0369 0.0369
Echinococcus granulosus FTZ F1 alpha 0.0069 0.0369 0.0369
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0069 0.0369 0.0404
Mycobacterium ulcerans lipase LipD 0.0043 0.0095 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0095 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0095 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.0635 0.066
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0404
Loa Loa (eye worm) hypothetical protein 0.0036 0.001 0.0011
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0404
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0069 0.0369 0.0404
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0624 0.2032
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0036 0.0019 0.0021
Echinococcus multilocularis ecdysone induced protein 78C 0.0069 0.0369 0.0384
Loa Loa (eye worm) hypothetical protein 0.0535 0.537 0.5886
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0036 0.0019 0.0019
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0036 0.0019 0.0019
Brugia malayi hypothetical protein 0.0036 0.0019 0.0021
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0015 0.0015
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0624 0.2032
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0404
Loa Loa (eye worm) hypothetical protein 0.0036 0.0019 0.0021
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0095 0.0095
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0885 0.9123 0.9123
Loa Loa (eye worm) hypothetical protein 0.0043 0.0095 0.0104
Schistosoma mansoni hypothetical protein 0.0036 0.001 0.001
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0069 0.0369 0.0404
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.001 0.0011
Brugia malayi nuclear hormone receptor 0.0069 0.0369 0.0404
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0069 0.0369 0.0404
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0069 0.0369 0.0369
Brugia malayi steroid hormone receptor 0.0069 0.0369 0.0404
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0069 0.0369 0.0384
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0624 0.0586
Echinococcus granulosus transcription factor Dp 1 0.0512 0.5124 0.5124
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0885 0.9123 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0021 0.0022
Giardia lamblia Kinase, PLK 0.0093 0.0624 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0155 0.017
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0624 0.2032
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0885 0.9123 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0095 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0095 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0121 0.0101
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0186 0.0204
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.0624 0.0662
Echinococcus multilocularis FTZ F1 alpha 0.0069 0.0369 0.0384
Echinococcus granulosus ecdysone induced protein 78C 0.0069 0.0369 0.0369
Brugia malayi Nuclear hormone receptor-like 1 0.0069 0.0369 0.0404
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0069 0.0369 0.0404
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.0121 0.0101
Loa Loa (eye worm) hypothetical protein 0.0036 0.0015 0.0016
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0069 0.0369 0.0369
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0069 0.0369 0.0404
Brugia malayi Steroid receptor seven-up type 2 0.0069 0.0369 0.0404
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.0624 0.0624
Loa Loa (eye worm) hypothetical protein 0.0036 0.0019 0.0021
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0043 0.0095 0.0104
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0001 0.0001
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0624 0.0684
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0885 0.9123 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0021 0.0021
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0069 0.0369 0.0384
Onchocerca volvulus 0.0069 0.0369 0.066
Brugia malayi jmjC domain containing protein 0.0094 0.0635 0.0696
Brugia malayi Pre-SET motif family protein 0.0251 0.2326 0.2549
Echinococcus granulosus jumonji domain containing protein 0.004 0.0056 0.0056
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0069 0.0369 0.0369
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0069 0.0369 0.0369
Brugia malayi ecdysteroid receptor 0.0069 0.0369 0.0404
Onchocerca volvulus Bile acid receptor homolog 0.0069 0.0369 0.066
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0885 0.9123 1
Onchocerca volvulus 0.0043 0.0095 0.0149
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0036 0.0019 0.002
Loa Loa (eye worm) hypothetical protein 0.0043 0.0095 0.0104
Brugia malayi hypothetical protein 0.0535 0.537 0.5886
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0624 0.0684
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0069 0.0369 0.0404
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0069 0.0369 0.0404
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0624 0.0586
Schistosoma mansoni kinase 0.0047 0.0134 0.0134
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0095 0.0099
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0069 0.0369 0.0404
Brugia malayi Nuclear hormone receptor-like 1 0.0036 0.0019 0.0021
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0069 0.0369 0.0369
Brugia malayi nuclear receptor NHR-88 0.0069 0.0369 0.0404
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0069 0.0369 0.0369
Loa Loa (eye worm) hypothetical protein 0.0043 0.0095 0.0104
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0069 0.0369 0.0404
Schistosoma mansoni RAR-like nuclear receptor 0.0069 0.0369 0.0369
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0095 0.5
Brugia malayi beta-lactamase 0.0043 0.0095 0.0104
Schistosoma mansoni thyroid hormone receptor 0.0069 0.0369 0.0369
Loa Loa (eye worm) hypothetical protein 0.0052 0.0186 0.0204
Brugia malayi Nuclear hormone receptor-like 1 0.0036 0.0019 0.0021
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0069 0.0369 0.0404
Brugia malayi hypothetical protein 0.0036 0.0019 0.0021
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0404
Schistosoma mansoni hypothetical protein 0.0037 0.0021 0.0021
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0069 0.0369 0.0384
Schistosoma mansoni thyroid hormone receptor 0.0069 0.0369 0.0369
Loa Loa (eye worm) hypothetical protein 0.0043 0.0095 0.0104
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0186 0.0204
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0095 0.0095
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.0624 0.0649
Brugia malayi photoreceptor-specific nuclear receptor 0.0069 0.0369 0.0404
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0885 0.9123 1
Brugia malayi beta-lactamase family protein 0.0043 0.0095 0.0104
Loa Loa (eye worm) hypothetical protein 0.0036 0.0019 0.0021
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0015 0.0015
Trypanosoma brucei polo-like protein kinase 0.0093 0.0624 0.0586
Loa Loa (eye worm) steroid hormone receptor 0.0069 0.0369 0.0404
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0069 0.0369 0.0404
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0069 0.0369 0.0369
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0624 0.2032
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0069 0.0369 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0069 0.0369 0.0404
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0069 0.0369 0.0404
Onchocerca volvulus Protein ultraspiracle homolog 0.0069 0.0369 0.066
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0885 0.9123 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0624 0.0586
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0885 0.9123 0.9123
Loa Loa (eye worm) hypothetical protein 0.0043 0.0095 0.0104
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0826 0.8493 0.8839
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0095 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0069 0.0369 0.0369
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.261 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0069 0.0369 0.0404
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0263 0.0288
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0069 0.0369 0.0404
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0885 0.9123 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0404
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0624 0.2032
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0069 0.0369 0.0369
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2326 0.2549
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.0635 0.0635
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0015 0.0016
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0624 0.2032
Echinococcus multilocularis Protein lozenge 0.0067 0.0348 0.0362
Loa Loa (eye worm) beta-lactamase 0.0043 0.0095 0.0104
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0069 0.0369 0.0369
Toxoplasma gondii ABC1 family protein 0.0043 0.0095 1
Onchocerca volvulus 0.0535 0.537 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0404
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0015 0.0016
Loa Loa (eye worm) hypothetical protein 0.0036 0.0019 0.0021
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0095 0.0104
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0428 0.0428
Onchocerca volvulus 0.0043 0.0095 0.0149
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0069 0.0369 0.0404
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0069 0.0369 0.0384
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0069 0.0369 0.0404
Loa Loa (eye worm) hypothetical protein 0.0535 0.537 0.5886
Brugia malayi Pre-SET motif family protein 0.0036 0.0015 0.0016
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2699 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0885 0.9123 0.9494
Loa Loa (eye worm) hypothetical protein 0.0069 0.0369 0.0404
Brugia malayi hypothetical protein 0.0037 0.0021 0.0023
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0069 0.0369 0.066
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0069 0.0369 0.0369
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0095 0.0095
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.093 0.9609 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0069 0.0369 0.0404

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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

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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