Detailed information for compound 1751336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.608 | Formula: C29H28N2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1[C@@H](c2ccc(cc2)C#Cc2cccc(c2)OC)[C@@H]2N1C(=O)CN(C2)S(=O)(=O)c1ccccc1C
  • InChi: 1S/C29H28N2O5S/c1-20-6-3-4-9-27(20)37(34,35)30-17-25-29(26(19-32)31(25)28(33)18-30)23-14-12-21(13-15-23)10-11-22-7-5-8-24(16-22)36-2/h3-9,12-16,25-26,29,32H,17-19H2,1-2H3/t25-,26+,29+/m1/s1
  • InChiKey: AGCBKWYNCIYAQL-ALTZYDRJSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0099 0.0211
Brugia malayi Putative carbonic anhydrase 5 precursor 0.29 0.4697 1
Schistosoma mansoni carbonic anhydrase-related 0.1238 0.2002 0.2002
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0005 0.0005
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0099 0.0211
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0055 0.0117
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0075 0.0159
Schistosoma mansoni cpg binding protein 0.003 0.0042 0.0042
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0005 0.0011
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0024 0.0024
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1238 0.2002 0.4262
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0024 0.0055
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0008 0.0017
Onchocerca volvulus 0.0028 0.004 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1238 0.2002 0.4262
Echinococcus granulosus cpg binding protein 0.003 0.0042 0.009
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0005 0.0011
Plasmodium falciparum carbonic anhydrase 0.1238 0.2002 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0024 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0099 0.0211
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0055 0.0117
Echinococcus multilocularis muscleblind protein 1 0.031 0.0496 0.1056
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0024 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.29 0.4697 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.29 0.4697 0.4697
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0024 0.0051
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0099 0.0099
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0001 0.0001
Echinococcus granulosus carbonic anhydrase II 0.29 0.4697 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1238 0.2002 0.4262
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0024 0.0051
Schistosoma mansoni ap endonuclease 0.0018 0.0024 0.0024
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0004 0.001
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0005 0.0011
Echinococcus multilocularis carbonic anhydrase 0.1238 0.2002 0.4262
Brugia malayi CXXC zinc finger family protein 0.0028 0.004 0.0085
Schistosoma mansoni carbonic anhydrase-related 0.1238 0.2002 0.2002
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0024 0.0051
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0099 0.0211
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0004 0.001
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0004 0.001
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.29 0.4697 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0005 0.0011
Echinococcus multilocularis cpg binding protein 0.003 0.0042 0.009
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0099 0.0211
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0004 0.001
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0024 0.0051
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0024 0.0119
Echinococcus multilocularis carbonic anhydrase II 0.29 0.4697 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0024 0.0055
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0091 0.0091
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0004 0.001
Echinococcus granulosus carbonic anhydrase 0.1238 0.2002 0.4262
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0024 0.0051
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0024 0.0051
Leishmania major carbonic anhydrase-like protein 0.29 0.4697 0.4697
Loa Loa (eye worm) hypothetical protein 0.1238 0.2002 0.4262
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0008 0.0017
Loa Loa (eye worm) carbonic anhydrase 3 0.29 0.4697 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0004 0.001
Trypanosoma brucei carbonic anhydrase-like protein 0.29 0.4697 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0075 0.0159
Schistosoma mansoni carbonic anhydrase 0.617 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.29 0.4697 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.617 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Schistosoma mansoni carbonic anhydrase 0.1238 0.2002 0.2002
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0024 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0099 0.0211
Loa Loa (eye worm) hypothetical protein 0.031 0.0496 0.1056
Mycobacterium ulcerans carbonic anhydrase 0.617 1 1
Echinococcus multilocularis carbonic anhydrase 0.1238 0.2002 0.4262
Loa Loa (eye worm) hypothetical protein 0.1238 0.2002 0.4262
Toxoplasma gondii exonuclease III APE 0.0018 0.0024 0.0119
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0024 0.0024
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.3502 0.5673 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1238 0.2002 0.4262
Brugia malayi Muscleblind-like protein 0.031 0.0496 0.1056
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0008 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0075 0.0075
Echinococcus granulosus carbonic anhydrase 0.1238 0.2002 0.4262
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.29 0.4697 0.4697
Trichomonas vaginalis conserved hypothetical protein 0.2668 0.4321 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0024 0.5
Mycobacterium ulcerans carbonic anhydrase 0.2668 0.4321 0.4307
Echinococcus multilocularis muscleblind protein 0.031 0.0496 0.1056
Schistosoma mansoni cpg binding protein 0.0028 0.004 0.004
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0004 0.001
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1238 0.2002 0.4262
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0099 0.0211
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0024 0.0042
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0075 0.0159
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0099 0.0099
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0075 0.0075
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0081 0.0403
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.29 0.4697 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Leishmania major carbonic anhydrase family protein, putative 0.617 1 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0099 0.0099
Trichomonas vaginalis conserved hypothetical protein 0.2668 0.4321 1
Loa Loa (eye worm) hypothetical protein 0.1238 0.2002 0.4262
Echinococcus multilocularis carbonic anhydrase 0.1238 0.2002 0.4262
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1238 0.2002 0.4262
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0075 0.0159
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0075 0.0159
Loa Loa (eye worm) hypothetical protein 0.031 0.0496 0.1056
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.2668 0.4321 0.7617
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0075 0.0075
Echinococcus granulosus carbonic anhydrase 0.1238 0.2002 0.4262
Echinococcus granulosus muscleblind protein 0.031 0.0496 0.1056
Schistosoma mansoni hypothetical protein 0.1238 0.2002 0.2002
Schistosoma mansoni cpg binding protein 0.003 0.0042 0.0042
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0024 0.0051
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Schistosoma mansoni ap endonuclease 0.0018 0.0024 0.0024
Trichomonas vaginalis helicase, putative 0.0006 0.0004 0.001
Schistosoma mansoni carbonic anhydrase-related 0.1238 0.2002 0.2002
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0004 0.001
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0008 0.0017
Toxoplasma gondii hypothetical protein 0.1238 0.2002 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0004 0.001
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0075 0.0159
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.004 0.0085

Activities

Activity type Activity value Assay description Source Reference
AbsAC1 (functional) = 16.6 uM PubChem BioAssay. Small Molecule Inhibitors of FGF22-Mediated Excitatory Synaptogenesis & Epilepsy Measured in Biochemical System Using RT-PCR - 7012-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 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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