Detailed information for compound 1308142

Basic information

Technical information
  • TDR Targets ID: 1308142
  • Name: [2-[(2-methyl-6-propan-2-ylphenyl)amino]-2-ox oethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsul fonyl)benzoate
  • MW: 506.613 | Formula: C28H30N2O5S
  • H donors: 1 H acceptors: 4 LogP: 4.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1c(C)cccc1C(C)C)COC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2
  • InChi: 1S/C28H30N2O5S/c1-19(2)25-13-6-8-20(3)27(25)29-26(31)18-35-28(32)22-11-7-12-24(16-22)36(33,34)30-15-14-21-9-4-5-10-23(21)17-30/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,29,31)
  • InChiKey: YNDSYKJYBHNLNQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2-isopropyl-6-methyl-phenyl)amino]-2-oxo-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
  • 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-[(2-isopropyl-6-methylphenyl)amino]-2-oxoethyl] ester
  • 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-[(2-isopropyl-6-methyl-phenyl)amino]-2-keto-ethyl] ester
  • [2-[(2-methyl-6-propan-2-yl-phenyl)amino]-2-oxo-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
  • T0514-9711
  • MLS000374514
  • SMR000242430
  • ZINC03286787

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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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 infantum apurinic/apyrimidinic endonuclease-redox 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
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Trichomonas vaginalis ap endonuclease, putative 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 DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Toxoplasma gondii exonuclease III APE 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical 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
Theileria parva hypothetical protein 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
Brugia malayi exodeoxyribonuclease III family protein 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
Trichomonas vaginalis ap endonuclease, 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Leishmania major 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
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
Brugia malayi hypothetical protein 0.004 0.2058 0.1643
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.4244 0.3943
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0496 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0056 0.0056
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0496 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1723 0.4059
Brugia malayi PHD-finger family protein 0.0025 0.0717 0.0232
Loa Loa (eye worm) transcription factor SMAD2 0.0128 1 1
Echinococcus multilocularis zinc finger protein 0.002 0.023 0.0542
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0501 0.118
Echinococcus granulosus tar DNA binding protein 0.0064 0.4244 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0496 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0496 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.2161 0.2161
Schistosoma mansoni ap endonuclease 0.0023 0.0496 0.117
Loa Loa (eye worm) TAR-binding protein 0.0064 0.4244 0.4244
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0496 0.5
Entamoeba histolytica hypothetical protein 0.004 0.2058 1
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0327 0.0327
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.3891 0.9169
Loa Loa (eye worm) hypothetical protein 0.0043 0.2335 0.2335
Loa Loa (eye worm) hypothetical protein 0.0039 0.1945 0.1945
Echinococcus multilocularis tar DNA binding protein 0.0064 0.4244 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0496 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0501 0.118
Loa Loa (eye worm) RNA binding protein 0.0064 0.4244 0.4244
Brugia malayi Bromodomain containing protein 0.0076 0.5287 0.5041
Entamoeba histolytica hypothetical protein 0.004 0.2058 1
Entamoeba histolytica hypothetical protein 0.004 0.2058 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.3891 0.9169
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4244 1
Schistosoma mansoni ap endonuclease 0.0023 0.0496 0.117
Echinococcus granulosus zinc finger protein 0.002 0.023 0.0542
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0501 0.118
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.4244 0.4244
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0496 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0496 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4244 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0496 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0496 0.117
Schistosoma mansoni zinc finger protein 0.002 0.023 0.0542
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4244 1
Entamoeba histolytica hypothetical protein 0.004 0.2058 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.2058 0.4848
Brugia malayi RNA binding protein 0.0064 0.4244 0.3943
Schistosoma mansoni transcription factor LCR-F1 0.004 0.2058 0.4848
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0496 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4244 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0496 0.5
Schistosoma mansoni bromodomain containing protein 0.0064 0.4218 0.9939
Toxoplasma gondii exonuclease III APE 0.0023 0.0496 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0496 0.117
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.2058 0.4848
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0496 0.0496
Loa Loa (eye worm) hypothetical protein 0.0071 0.4897 0.4897
Schistosoma mansoni hypothetical protein 0.004 0.2058 0.4848
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 1 1
Brugia malayi TAR-binding protein 0.0064 0.4244 0.3943
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4244 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0496 0.5
Schistosoma mansoni hypothetical protein 0.0021 0.0327 0.077
Brugia malayi Bromodomain containing protein 0.0039 0.1939 0.1517
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0496 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1723 0.4059

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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

Species name Source Reference Is orphan
Homo sapiens 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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