Detailed information for compound 1564664

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.435 | Formula: C19H22N3O3PS
  • H donors: 1 H acceptors: 3 LogP: 3.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOP(=O)(C(c1ccc(cc1)c1ccncc1)Nc1nccs1)OCC
  • InChi: 1S/C19H22N3O3PS/c1-3-24-26(23,25-4-2)18(22-19-21-13-14-27-19)17-7-5-15(6-8-17)16-9-11-20-12-10-16/h5-14,18H,3-4H2,1-2H3,(H,21,22)
  • InChiKey: RBRUHIVEDMFGNY-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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0959 0.5
Brugia malayi Disco-interacting protein 2 homolog 0.0041 0.2948 0.2948
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0959 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.2469 0.7303
Schistosoma mansoni ap endonuclease 0.0019 0.0959 0.2838
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.338 0.338
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0021 0.1155 0.3417
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0959 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.338 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0959 0.0959
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2469 0.2469
Echinococcus multilocularis cpg binding protein 0.0035 0.2469 0.7303
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0959 0.5
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0021 0.1155 1
Toxoplasma gondii hypothetical protein 0.0089 0.735 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0959 0.2838
Schistosoma mansoni cpg binding protein 0.0035 0.2469 0.7303
Echinococcus granulosus DNA methyltransferase 2, putative 0.0021 0.1155 0.3417
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0021 0.1155 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0959 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.338 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0089 0.735 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.338 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 1 1
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0021 0.1155 0.3417
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0959 0.5
Echinococcus granulosus disco interacting protein 2 0.0041 0.2948 0.872
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0959 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.338 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.338 1
Echinococcus multilocularis disco interacting protein 2 0.0041 0.2948 0.872
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0041 0.2948 0.872
Brugia malayi CXXC zinc finger family protein 0.0035 0.2469 0.2469
Schistosoma mansoni cpg binding protein 0.0035 0.2469 0.7303
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.338 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0959 0.2838
Loa Loa (eye worm) hypothetical protein 0.0041 0.2948 0.2948
Leishmania major modification methylase-like protein 0.0021 0.1155 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0959 0.0959
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0021 0.1155 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.338 1
Toxoplasma gondii DNA methyltransferase 2, putative 0.0021 0.1155 0.0306
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0959 0.5
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0021 0.1155 0.0306
Schistosoma mansoni ap endonuclease 0.0019 0.0959 0.2838
Echinococcus granulosus cpg binding protein 0.0035 0.2469 0.7303
Onchocerca volvulus 0.0041 0.2948 1
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0021 0.1155 0.0306
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.338 0.338
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0959 0.5

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 0 % Growth inhibition of human K562 cells at 1 uM after 24 hrs by MTT assay relative to control ChEMBL. 22136905
GI (ADMET) = 1 % Growth inhibition of human HEK293 cells at 1 uM after 24 hrs by MTT assay relative to control ChEMBL. 22136905
GI (ADMET) = 2.5 % Growth inhibition of human HEK293 cells at 10 uM after 24 hrs by MTT assay relative to control ChEMBL. 22136905
GI (functional) = 24 % Growth inhibition of human K562 cells at 10 uM after 24 hrs by MTT assay relative to control ChEMBL. 22136905
GI (functional) = 37.1 % Growth inhibition of human COLO205 cells at 1 uM after 24 hrs by MTT assay relative to control ChEMBL. 22136905
GI (functional) = 47.9 % Growth inhibition of human COLO205 cells at 10 uM after 24 hrs by MTT assay relative to control ChEMBL. 22136905
IC50 (functional) = 10 uM Cytotoxicity against human COLO205 cells after 24 hrs by MTT assay ChEMBL. 22136905
IC50 (functional) = 24 uM Cytotoxicity against human K562 cells after 24 hrs by MTT assay ChEMBL. 22136905

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22136905

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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