Detailed information for compound 822797

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.571 | Formula: C27H25N3O3S
  • H donors: 2 H acceptors: 3 LogP: 4.33 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCN1C(=O)c2c(C1c1ccc(cc1)SC)c(n[nH]2)c1ccccc1O
  • InChi: 1S/C27H25N3O3S/c1-33-19-11-7-17(8-12-19)15-16-30-26(18-9-13-20(34-2)14-10-18)23-24(28-29-25(23)27(30)32)21-5-3-4-6-22(21)31/h3-14,26,31H,15-16H2,1-2H3,(H,28,29)
  • InChiKey: HKNZEYKNSAVGMP-UHFFFAOYSA-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
Trypanosoma brucei hypothetical protein, conserved 0.0044 0.0147 0.0107
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.004 0.004
Entamoeba histolytica carbonic anhydrase, putative 0.1593 0.6734 1
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.026 0.1062 0.2138
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0082
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0147 0.0107
Echinococcus multilocularis carbonic anhydrase 0.0954 0.4017 0.3992
Onchocerca volvulus 0.0231 0.0942 1
Trypanosoma brucei carbonic anhydrase-like protein 0.2361 1 1
Entamoeba histolytica recQ family helicase, putative 0.0019 0.004 0.006
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2361 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0954 0.4017 0.3992
Echinococcus granulosus dynactin 5 p25 0.0077 0.0287 0.0248
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0954 0.4017 0.4017
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0124 0.0084
Echinococcus multilocularis carbonic anhydrase 0.0954 0.4017 0.3992
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.107 0.4511 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0997 0.4197 0.9284
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0077 0.0287 1
Mycobacterium ulcerans hypothetical protein 0.0044 0.0147 0.0053
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0124 0.0084
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0954 0.4017 0.3992
Loa Loa (eye worm) carbonic anhydrase 3 0.2361 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0124 0.0084
Loa Loa (eye worm) RecQ helicase 0.0019 0.004 0.004
Trichomonas vaginalis conserved hypothetical protein 0.1667 0.7048 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0147 0.0107
Chlamydia trachomatis sulfate transporter 0.0036 0.011 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0954 0.4017 0.3992
Entamoeba histolytica ankyrin, putative 0.0077 0.0287 0.0426
Mycobacterium tuberculosis Possible siderophore-binding protein 0.0044 0.0147 0.0052
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0275 0.0334
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.004 0.01
Leishmania major hypothetical protein, conserved 0.0044 0.0147 0.0107
Echinococcus granulosus carbonic anhydrase 0.0954 0.4017 0.3992
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0124 0.0084
Brugia malayi Pre-SET motif family protein 0.0029 0.0082 0.0042
Toxoplasma gondii hypothetical protein 0.0954 0.4017 1
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0036 0.011 0.0176
Trichomonas vaginalis conserved hypothetical protein 0.1667 0.7048 1
Loa Loa (eye worm) hypothetical protein 0.2256 0.9553 0.9553
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0036 0.011 0.0275
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0124 0.0184
Schistosoma mansoni ap endonuclease 0.0039 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.0029 0.0082 0.0082
Onchocerca volvulus 0.0074 0.0275 0.224
Schistosoma mansoni carbonic anhydrase-related 0.0954 0.4017 0.4017
Schistosoma mansoni DNA helicase recq5 0.0019 0.004 0.004
Schistosoma mansoni DNA helicase recq1 0.0019 0.004 0.004
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0124 0.0084
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.004 0.01
Loa Loa (eye worm) hypothetical protein 0.0954 0.4017 0.4017
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0124 0.002
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0954 0.4017 0.3992
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0124 0.012
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0077 0.0287 0.0372
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0082 0.0042
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0124 1
Plasmodium vivax sulfate transporter, putative 0.0036 0.011 0.8884
Plasmodium falciparum carbonic anhydrase 0.0954 0.4017 1
Mycobacterium leprae Probable transmembrane transport protein 0.026 0.1062 0.1219
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2361 1 1
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0044 0.0147 0.0218
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0954 0.4017 0.3992
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0082
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0124 0.0211
Echinococcus granulosus carbonic anhydrase 0.0954 0.4017 0.3992
Mycobacterium ulcerans transferase 0.0074 0.0275 0.0237
Wolbachia endosymbiont of Brugia malayi carbonic anhydrase 0.0044 0.0147 0.139
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0082 0.0082
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0856 0.3599 0.7923
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0124 1
Schistosoma mansoni hypothetical protein 0.0954 0.4017 0.4017
Schistosoma mansoni carbonic anhydrase-related 0.0954 0.4017 0.4017
Toxoplasma gondii exonuclease III APE 0.0039 0.0124 0.0309
Echinococcus multilocularis carbonic anhydrase II 0.2361 1 1
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0074 0.0275 0.0334
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2361 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2361 1 1
Entamoeba histolytica acetyltransferase, putative 0.0077 0.0287 0.0426
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2361 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0124 0.0124
Leishmania major carbonic anhydrase-like protein 0.2361 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1667 0.7048 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0082 0.0042
Loa Loa (eye worm) hypothetical protein 0.0019 0.004 0.004
Onchocerca volvulus 0.0225 0.0914 0.9676
Echinococcus granulosus carbonic anhydrase 0.0954 0.4017 0.3992
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0077 0.0037
Mycobacterium ulcerans carbonic anhydrase 0.1593 0.6734 0.9547
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2361 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0082 0.0042
Schistosoma mansoni carbonic anhydrase 0.0954 0.4017 0.4017
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0082 0.0204
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1593 0.6734 1
Brugia malayi Pre-SET motif family protein 0.0203 0.0822 0.0785
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.0822 0.0822
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.011 0.007
Plasmodium vivax SET domain protein, putative 0.0029 0.0082 0.6606
Schistosoma mansoni ap endonuclease 0.0039 0.0124 0.0124
Schistosoma mansoni carbonic anhydrase-related 0.0954 0.4017 0.4017
Trichomonas vaginalis set domain proteins, putative 0.0231 0.0942 0.1286
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0124 0.0084
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0077 0.0287 1
Echinococcus multilocularis carbonic anhydrase 0.0954 0.4017 0.3992
Leishmania major carbonic anhydrase family protein, putative 0.1593 0.6734 0.6721
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0124 0.012
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.011 0.007
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0124 0.0084
Onchocerca volvulus Putative sulfate transporter 0.0225 0.0914 0.9676
Loa Loa (eye worm) hypothetical protein 0.0954 0.4017 0.4017
Echinococcus granulosus carbonic anhydrase II 0.2361 1 1
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.011 0.007
Schistosoma mansoni carbonic anhydrase 0.1593 0.6734 0.6734
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0082
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0124 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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