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

Hover on a compound node to display the structore

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 cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.011 0.007
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0954 0.4017 0.4017
Echinococcus granulosus carbonic anhydrase 0.0954 0.4017 0.3992
Brugia malayi Pre-SET motif family protein 0.0029 0.0082 0.0042
Chlamydia trachomatis sulfate transporter 0.0036 0.011 0.5
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.011 0.007
Schistosoma mansoni DNA helicase recq5 0.0019 0.004 0.004
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0124 0.0084
Echinococcus multilocularis carbonic anhydrase 0.0954 0.4017 0.3992
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0124 0.0084
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0124 0.0084
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.026 0.1062 0.2138
Loa Loa (eye worm) hypothetical protein 0.0954 0.4017 0.4017
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0077 0.0037
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1593 0.6734 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0124 0.0211
Trichomonas vaginalis set domain proteins, putative 0.0231 0.0942 0.1286
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2361 1 1
Echinococcus multilocularis carbonic anhydrase 0.0954 0.4017 0.3992
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0124 0.0084
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0082 0.0204
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0044 0.0147 0.0218
Mycobacterium ulcerans carbonic anhydrase 0.1593 0.6734 0.9547
Schistosoma mansoni carbonic anhydrase-related 0.0954 0.4017 0.4017
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
Wolbachia endosymbiont of Brugia malayi carbonic anhydrase 0.0044 0.0147 0.139
Brugia malayi Pre-SET motif family protein 0.0203 0.0822 0.0785
Schistosoma mansoni ap endonuclease 0.0039 0.0124 0.0124
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0077 0.0287 1
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0074 0.0275 0.0334
Onchocerca volvulus Putative sulfate transporter 0.0225 0.0914 0.9676
Onchocerca volvulus 0.0231 0.0942 1
Entamoeba histolytica carbonic anhydrase, putative 0.1593 0.6734 1
Schistosoma mansoni carbonic anhydrase-related 0.0954 0.4017 0.4017
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0124 0.0084
Schistosoma mansoni carbonic anhydrase-related 0.0954 0.4017 0.4017
Leishmania major carbonic anhydrase family protein, putative 0.1593 0.6734 0.6721
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0036 0.011 0.007
Echinococcus granulosus dynactin 5 p25 0.0077 0.0287 0.0248
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0082
Leishmania major carbonic anhydrase-like protein 0.2361 1 1
Loa Loa (eye worm) hypothetical protein 0.0954 0.4017 0.4017
Onchocerca volvulus 0.0225 0.0914 0.9676
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0082 0.0042
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.004 0.01
Plasmodium vivax SET domain protein, putative 0.0029 0.0082 0.6606
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0124 1
Schistosoma mansoni DNA helicase recq1 0.0019 0.004 0.004
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0036 0.011 0.0275
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0082 0.0042
Schistosoma mansoni carbonic anhydrase 0.0954 0.4017 0.4017
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0036 0.011 0.0176
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.004 0.004
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.0822 0.0822
Loa Loa (eye worm) hypothetical protein 0.2256 0.9553 0.9553
Onchocerca volvulus 0.0074 0.0275 0.224
Loa Loa (eye worm) hypothetical protein 0.0019 0.004 0.004
Trypanosoma brucei carbonic anhydrase-like protein 0.2361 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0124 0.002
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0124 0.0184
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0124 0.0084
Echinococcus granulosus carbonic anhydrase II 0.2361 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0124 0.0084
Echinococcus granulosus carbonic anhydrase 0.0954 0.4017 0.3992
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0077 0.0287 0.0372
Trichomonas vaginalis conserved hypothetical protein 0.1667 0.7048 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0082 0.0082
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0997 0.4197 0.9284
Loa Loa (eye worm) carbonic anhydrase 3 0.2361 1 1
Echinococcus granulosus carbonic anhydrase 0.0954 0.4017 0.3992
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2361 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1667 0.7048 1
Entamoeba histolytica acetyltransferase, putative 0.0077 0.0287 0.0426
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0082
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0856 0.3599 0.7923
Plasmodium falciparum carbonic anhydrase 0.0954 0.4017 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0954 0.4017 0.3992
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.107 0.4511 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0954 0.4017 0.3992
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0124 1
Echinococcus multilocularis carbonic anhydrase 0.0954 0.4017 0.3992
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0147 0.0107
Trypanosoma brucei hypothetical protein, conserved 0.0044 0.0147 0.0107
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2361 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2361 1 1
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0077 0.0287 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0082 0.0082
Echinococcus multilocularis carbonic anhydrase II 0.2361 1 1
Schistosoma mansoni hypothetical protein 0.0954 0.4017 0.4017
Schistosoma mansoni ap endonuclease 0.0039 0.0124 0.0124
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
Mycobacterium leprae Probable transmembrane transport protein 0.026 0.1062 0.1219
Toxoplasma gondii exonuclease III APE 0.0039 0.0124 0.0309
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0082 0.0082
Mycobacterium ulcerans transferase 0.0074 0.0275 0.0237
Toxoplasma gondii hypothetical protein 0.0954 0.4017 1
Schistosoma mansoni carbonic anhydrase 0.1593 0.6734 0.6734
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0082 0.0042
Mycobacterium tuberculosis Possible siderophore-binding protein 0.0044 0.0147 0.0052
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0954 0.4017 0.3992
Entamoeba histolytica recQ family helicase, putative 0.0019 0.004 0.006
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0124 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.004 0.01
Plasmodium vivax sulfate transporter, putative 0.0036 0.011 0.8884
Entamoeba histolytica ankyrin, putative 0.0077 0.0287 0.0426
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2361 1 1
Mycobacterium ulcerans hypothetical protein 0.0044 0.0147 0.0053
Leishmania major hypothetical protein, conserved 0.0044 0.0147 0.0107
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0124 0.012
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0275 0.0334
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0954 0.4017 0.3992
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

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.
 
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.