Detailed information for compound 1182318

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.441 | Formula: C21H15N5O2S
  • H donors: 1 H acceptors: 4 LogP: 4.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1ccc(cc1)Oc1cncc2c1cc(s2)c1n[nH]nn1
  • InChi: 1S/C21H15N5O2S/c1-27-16-4-2-3-14(9-16)13-5-7-15(8-6-13)28-18-11-22-12-20-17(18)10-19(29-20)21-23-25-26-24-21/h2-12H,1H3,(H,23,24,25,26)
  • InChiKey: UBNBGXVNHMNBMY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase kinase kinase 8 Starlite/ChEMBL References

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
Brugia malayi mbt repeat family protein 0.0048 0.1153 0.1335
Echinococcus multilocularis musashi 0.003 0.0487 0.0558
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0099 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0099 0.0109
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.1391 0.1605
Echinococcus granulosus geminin 0.0186 0.6032 0.698
Schistosoma mansoni intermediate filament proteins 0.003 0.0487 0.0482
Schistosoma mansoni lamin 0.003 0.0487 0.0482
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0005 0.0006
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0099 0.5
Loa Loa (eye worm) MBCTL1 0.0055 0.1391 0.161
Schistosoma mansoni tar DNA-binding protein 0.007 0.1903 0.1899
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0099 0.0109
Echinococcus multilocularis geminin 0.0186 0.6032 0.698
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0099 0.0115
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.1391 0.1386
Schistosoma mansoni hypothetical protein 0.0035 0.0663 0.0659
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.1153 0.1149
Echinococcus granulosus tar DNA binding protein 0.007 0.1903 0.2198
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.1153 0.805
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.1153 0.133
Brugia malayi intermediate filament protein 0.003 0.0487 0.0564
Loa Loa (eye worm) RNA binding protein 0.007 0.1903 0.2202
Schistosoma mansoni hypothetical protein 0.0053 0.1315 0.131
Echinococcus multilocularis survival motor neuron protein 1 0.026 0.8639 1
Brugia malayi hypothetical protein 0.026 0.8639 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.3636 0.4209
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0099 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.1391 0.161
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.1391 0.1605
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0195 0.6332 0.7327
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0487 0.0564
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1231 0.1425
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0099 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0099 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.1153 0.133
Onchocerca volvulus 0.0053 0.1315 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0005 0.0006
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0099 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.1391 0.1605
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.3636 0.4209
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1231 0.1425
Echinococcus granulosus lamin dm0 0.003 0.0487 0.0558
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.1153 0.1149
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0005 0.0006
Loa Loa (eye worm) hypothetical protein 0.003 0.0487 0.0564
Schistosoma mansoni survival motor neuron protein 0.0053 0.1315 0.131
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.1391 0.161
Echinococcus multilocularis lamin 0.003 0.0487 0.0558
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.1153 0.1335
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0195 0.6332 0.7327
Loa Loa (eye worm) hypothetical protein 0.026 0.8639 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.1903 0.2202
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.1153 0.1149
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0099 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0006
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.1315 0.1522
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0099 0.5
Echinococcus granulosus lamin 0.003 0.0487 0.0558
Brugia malayi RNA binding protein 0.007 0.1903 0.2202
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0099 0.0115
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.1153 0.133
Loa Loa (eye worm) hypothetical protein 0.0035 0.0663 0.0768
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0487 0.0564
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0099 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0099 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.1903 0.1899
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0099 0.5
Brugia malayi RNA recognition motif domain containing protein 0.007 0.1903 0.2202
Echinococcus multilocularis lamin dm0 0.003 0.0487 0.0558
Schistosoma mansoni ap endonuclease 0.0019 0.0099 0.0094
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.1391 0.1605
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0099 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0.0099 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.1903 0.1899
Schistosoma mansoni ap endonuclease 0.0019 0.0099 0.0094
Schistosoma mansoni lamin 0.003 0.0487 0.0482
Schistosoma mansoni hypothetical protein 0.0186 0.6032 0.603
Loa Loa (eye worm) hypothetical protein 0.0051 0.1231 0.1425
Echinococcus granulosus intermediate filament protein 0.003 0.0487 0.0558
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0663 0.0768
Loa Loa (eye worm) TAR-binding protein 0.007 0.1903 0.2202
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0099 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.1903 0.1899
Brugia malayi MH2 domain containing protein 0.0119 0.3636 0.4209
Echinococcus granulosus survival motor neuron protein 1 0.026 0.8639 1
Brugia malayi TAR-binding protein 0.007 0.1903 0.2202
Echinococcus multilocularis tar DNA binding protein 0.007 0.1903 0.2198
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.1153 0.133
Loa Loa (eye worm) intermediate filament protein 0.003 0.0487 0.0564
Loa Loa (eye worm) hypothetical protein 0.0048 0.1153 0.1335
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1231 0.1425
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0099 0.5
Schistosoma mansoni hypothetical protein 0.0186 0.6032 0.603
Onchocerca volvulus 0.0048 0.1153 0.805
Schistosoma mansoni tar DNA-binding protein 0.007 0.1903 0.1899
Loa Loa (eye worm) hypothetical protein 0.0029 0.0468 0.0542
Brugia malayi mbt repeat family protein 0.0048 0.1153 0.1335

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM Inhibition of human recombinant COT by HTRF-based assay ChEMBL. 18755587
IC50 (binding) = 23 uM Inhibition of MEK1 by HTRF assay ChEMBL. 18755587

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

1 literature reference was collected for this gene.

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