Detailed information for compound 1058551

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.513 | Formula: C23H23N3O2S
  • H donors: 2 H acceptors: 1 LogP: 4.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1NC(=O)/C(=C/c2cn(c3c2cccc3)CCCCCOc2ccccc2)/N1
  • InChi: 1S/C23H23N3O2S/c27-22-20(24-23(29)25-22)15-17-16-26(21-12-6-5-11-19(17)21)13-7-2-8-14-28-18-9-3-1-4-10-18/h1,3-6,9-12,15-16H,2,7-8,13-14H2,(H2,24,25,27,29)/b20-15-
  • InChiKey: AWQHEYVLTRYXJE-HKWRFOASSA-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
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.1174 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.1174 0.2969
Trypanosoma brucei unspecified product 0.0014 0.0645 0.1887
Leishmania major DNA polymerase eta, putative 0.0032 0.2246 0.6568
Schistosoma mansoni smad1 5 8 and 0.0008 0.0189 0.0539
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.113 0.3305
Trypanosoma brucei unspecified product 0.0014 0.0645 0.1887
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.1174 0.3348
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.1174 0.3432
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.1174 1
Brugia malayi MH1 domain containing protein 0.0008 0.0189 0.0189
Loa Loa (eye worm) transcription factor SMAD2 0.0122 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1174 0.3432
Giardia lamblia DINP protein human, muc B family 0.002 0.1174 1
Trypanosoma brucei DNA polymerase eta, putative 0.0046 0.342 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.1174 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Schistosoma mansoni ap endonuclease 0.0019 0.113 0.3224
Schistosoma mansoni ap endonuclease 0.0019 0.113 0.3224
Brugia malayi MH2 domain containing protein 0.0008 0.0189 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0645 0.1887
Brugia malayi Smad1 0.0008 0.0189 0.0189
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.113 0.963
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.1174 0.1174
Schistosoma mansoni smad 0.0008 0.0189 0.0539
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3506 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.3506 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1174 0.3432
Loa Loa (eye worm) Smad1 0.0008 0.0189 0.0189
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.3506 0.3506
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.113 0.2838
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.113 0.3305
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.113 0.113
Echinococcus multilocularis dna polymerase eta 0.0046 0.342 0.9742
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.1174 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.3506 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Trypanosoma cruzi DNA polymerase eta, putative 0.0046 0.342 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Mycobacterium ulcerans DNA polymerase IV 0.002 0.1174 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.1174 0.3348
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0645 0.1887
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.113 0.3305
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0189 0.0189
Schistosoma mansoni Smad4 0.0008 0.0189 0.0539
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.1174 0.3432
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.113 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.1174 0.3432
Echinococcus multilocularis dna polymerase kappa 0.002 0.1174 0.2969
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.1174 0.1174
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.2246 0.6568
Schistosoma mansoni smad1 5 8 and 0.0008 0.0189 0.0539
Leishmania major DNA polymerase eta, putative 0.0046 0.342 1
Echinococcus granulosus dna polymerase eta 0.0046 0.342 0.9742
Toxoplasma gondii exonuclease III APE 0.0019 0.113 0.5032
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0189 0.0189
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1174 0.3432
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.1174 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.113 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.113 0.3305
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.113 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.3506 0.3506
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.3506 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.113 0.113
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.1174 0.3432
Mycobacterium ulcerans DNA polymerase IV 0.002 0.1174 1
Echinococcus granulosus dna polymerase kappa 0.002 0.1174 0.2969
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.1174 0.2969
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.3506 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0032 0.2246 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3506 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.113 0.2838
Brugia malayi ImpB/MucB/SamB family protein 0.0046 0.342 0.342
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1174 0.3432
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.113 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.1174 0.3432
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.3506 1
Brugia malayi MH2 domain containing protein 0.0008 0.0189 0.0189
Schistosoma mansoni smad1 5 8 and 0.0008 0.0189 0.0539
Leishmania major DNA polymerase kappa, putative 0.002 0.1174 0.3432
Brugia malayi MH1 domain containing protein 0.0008 0.0189 0.0189
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.113 0.963
Schistosoma mansoni DNA polymerase eta 0.0046 0.342 0.9756
Loa Loa (eye worm) hypothetical protein 0.0046 0.342 0.342
Trypanosoma brucei unspecified product 0.002 0.1174 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0645 0.1887
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0189 0.0539

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 100 ug ml-1 Cytotoxicity against mouse J774A1 by MTT assay ChEMBL. 19743860
Inhibition (functional) = 40.7 % Antileishmanial activity against Leishmania donovani MHOM/IN/Dd8 promastigote carrying firefly luciferase gene infected in mouse J774A1 cells assessed as relative luminescence unit at 10 ug/mL after 72 hrs ChEMBL. 19743860

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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