Detailed information for compound 1318264

Basic information

Technical information
  • TDR Targets ID: 1318264
  • Name: 2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl )sulfonylamino]acetyl]amino]-N-(oxolan-2-ylme thyl)acetamide
  • MW: 497.967 | Formula: C22H25ClFN3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(C(=O)CNS(=O)(=O)c1ccc(cc1)F)Cc1ccc(cc1)Cl)NCC1CCCO1
  • InChi: 1S/C22H25ClFN3O5S/c23-17-5-3-16(4-6-17)14-27(15-21(28)25-12-19-2-1-11-32-19)22(29)13-26-33(30,31)20-9-7-18(24)8-10-20/h3-10,19,26H,1-2,11-15H2,(H,25,28)
  • InChiKey: BXXAPPXZVRZCGH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-N-(tetrahydrofuran-2-ylmethyl)acetamide
  • 2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)sulfonylamino]-1-oxoethyl]amino]-N-(2-tetrahydrofuranylmethyl)acetamide
  • 2-[(4-chlorobenzyl)-[2-[(4-fluorophenyl)sulfonylamino]acetyl]amino]-N-(tetrahydrofurfuryl)acetamide
  • 2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)sulfonylamino]ethanoyl]amino]-N-(oxolan-2-ylmethyl)ethanamide
  • ASN 05455970

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
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
Giardia lamblia Hypothetical protein 0.0199 1 1
Trypanosoma brucei polo-like protein kinase 0.0103 0.4531 0.4531
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.1625 0.1625
Mycobacterium tuberculosis Probable integral membrane protein 0.0041 0.1042 0.1709
Chlamydia trachomatis hypothetical protein 0.0041 0.1042 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4531 0.4531
Echinococcus granulosus geminin 0.0184 0.9149 0.9149
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.5356 0.8784
Treponema pallidum hypothetical protein 0.0041 0.1042 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.4531 0.4531
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.1625 0.2665
Toxoplasma gondii hypothetical protein 0.0041 0.1042 0.6412
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.4531 0.4531
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.1625 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4531 0.4531
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0199 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4531 0.4531
Brugia malayi glutathione reductase 0.0051 0.1625 0.1625
Plasmodium falciparum protease, putative 0.0041 0.1042 0.6412
Mycobacterium ulcerans hypothetical protein 0.0041 0.1042 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.5356 0.8784
Onchocerca volvulus Serine\/threonine kinase homolog 0.0103 0.4531 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.5356 0.8784
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4531 0.4531
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0041 0.1042 0.1709
Entamoeba histolytica CAAX prenyl protease family 0.0199 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.1593 0.1593
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.5356 0.8784
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0041 0.1042 0.1709
Schistosoma mansoni kinase 0.0052 0.167 0.167
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.6097 1
Schistosoma mansoni hypothetical protein 0.0184 0.9149 0.9149
Mycobacterium tuberculosis Conserved hypothetical protein 0.0041 0.1042 0.1709
Toxoplasma gondii CAAX amino terminal protease family protein 0.0041 0.1042 0.6412
Plasmodium falciparum thioredoxin reductase 0.0051 0.1625 1
Plasmodium vivax glutathione reductase, putative 0.0051 0.1625 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4531 0.4531
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0199 1 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.4531 0.4531
Mycobacterium ulcerans integral membrane protein 0.0041 0.1042 1
Toxoplasma gondii thioredoxin reductase 0.0051 0.1625 1
Loa Loa (eye worm) glutathione reductase 0.0051 0.1625 0.1625
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.1593 0.1593
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.6097 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.5356 0.8784
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0199 1 1
Brugia malayi Thioredoxin reductase 0.0051 0.1625 0.1625
Echinococcus granulosus CAAX prenyl protease 2 0.0199 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4531 0.4531
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.6097 1
Entamoeba histolytica CAAX amino terminal protease family 0.0041 0.1042 0.1042
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.6097 1
Giardia lamblia Kinase, PLK 0.0103 0.4531 0.4531
Mycobacterium ulcerans hypothetical protein 0.0041 0.1042 1
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.1625 0.1625
Plasmodium falciparum glutathione reductase 0.0051 0.1625 1
Plasmodium vivax protease, putative 0.0041 0.1042 0.6412
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.4531 0.4531
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0199 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.4531 0.4531
Mycobacterium tuberculosis Probable reductase 0.0117 0.5356 0.8784
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.4531 0.4531
Toxoplasma gondii hypothetical protein 0.0041 0.1042 0.6412
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.4531 0.4531
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.4531 0.4531
Trypanosoma brucei CAAX amino terminal protease, putative 0.0199 1 1
Leishmania major trypanothione reductase 0.0051 0.1625 0.1625
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.4531 0.4531
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.1625 0.1625
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0199 1 1
Schistosoma mansoni hypothetical protein 0.0184 0.9149 0.9149
Echinococcus multilocularis geminin 0.0184 0.9149 0.9149
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.4531 0.4531
Trypanosoma brucei trypanothione reductase 0.0051 0.1625 0.1625
Echinococcus multilocularis CAAX prenyl protease 2 0.0199 1 1
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0199 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.1625 0.1625
Loa Loa (eye worm) hypothetical protein 0.0199 1 1
Entamoeba histolytica CAAX amino terminal protease family 0.0041 0.1042 0.1042

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1683 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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