Detailed information for compound 1009766

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.431 | Formula: C23H21N3O4
  • H donors: 0 H acceptors: 3 LogP: 4.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)/C(=C/CCN1CCOC1=O)/c1cc(C)c2c(c1)c(OC)no2
  • InChi: 1S/C23H21N3O4/c1-15-11-18(13-20-21(15)30-25-22(20)28-2)19(17-6-3-5-16(12-17)14-24)7-4-8-26-9-10-29-23(26)27/h3,5-7,11-13H,4,8-10H2,1-2H3/b19-7-
  • InChiKey: PHAMPASFNISRDD-GXHLCREISA-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
Giardia lamblia DINP protein human, muc B family 0.0019 0.0036 0.5
Echinococcus multilocularis chromobox protein 1 0.007 0.1009 0.0976
Brugia malayi chromobox protein homolog 3 0.0039 0.0418 0.0614
Loa Loa (eye worm) transcription factor SMAD2 0.0371 0.6801 1
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3341 0.3317
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0036 0.0053
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0418 0.7399
Echinococcus granulosus Smad4 0.0025 0.015 0.0114
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.015 0.0114
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.015 0.0168
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0036 0.5
Echinococcus multilocularis smad 0.0025 0.015 0.0114
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.1465 0.1434
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0418 0.3922
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.015 0.0114
Brugia malayi MH2 domain containing protein 0.0025 0.015 0.022
Echinococcus multilocularis Smad4 0.0025 0.015 0.0114
Trichomonas vaginalis chromobox protein, putative 0.007 0.1009 1
Brugia malayi TAR-binding protein 0.0191 0.3341 0.4913
Loa Loa (eye worm) hypothetical protein 0.0027 0.0185 0.022
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0036 0.5
Brugia malayi Smad1 0.0025 0.015 0.022
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0475 0.4511
Brugia malayi Heterochromatin protein 1 0.007 0.1009 0.1483
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0094 0.1465 0.2112
Echinococcus granulosus smad 0.0025 0.015 0.0114
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0036 0.0053
Schistosoma mansoni hypothetical protein 0.0538 1 1
Echinococcus multilocularis chromobox protein 1 0.007 0.1009 0.0976
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0185 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0185 1
Echinococcus multilocularis tar DNA binding protein 0.0191 0.3341 0.3317
Schistosoma mansoni smad1 5 8 and 0.0025 0.015 0.0114
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0475 1
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0197 0.1658
Echinococcus granulosus chromobox protein 1 0.007 0.1009 0.0976
Schistosoma mansoni hypothetical protein 0.0538 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0185 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0191 0.3341 0.4913
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0185 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0185 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.015 0.0114
Brugia malayi MH2 domain containing protein 0.0371 0.6801 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0036 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0197 0.1658
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0185 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0094 0.1465 0.1434
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1465 0.1434
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3341 0.3317
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0094 0.1465 0.2154
Schistosoma mansoni smad1 5 8 and 0.0025 0.015 0.0114
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0191 0.3341 0.4886
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1465 0.1434
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3341 0.3317
Schistosoma mansoni Smad4 0.0025 0.015 0.0114
Trichomonas vaginalis chromobox protein, putative 0.007 0.1009 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.015 0.0114
Loa Loa (eye worm) hypothetical protein 0.0031 0.0255 0.0323
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3341 0.3317
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0036 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.015 0.0114
Brugia malayi MH1 domain containing protein 0.0025 0.015 0.022
Brugia malayi hypothetical protein 0.0027 0.0185 0.0272
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0185 0.5
Echinococcus granulosus chromobox protein 1 0.007 0.1009 0.0976
Loa Loa (eye worm) hypothetical protein 0.0039 0.0418 0.0564
Schistosoma mansoni chromobox protein 0.007 0.1009 0.0976
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0418 0.3922
Loa Loa (eye worm) TAR-binding protein 0.0191 0.3341 0.4886
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.1009 0.1438
Loa Loa (eye worm) MH2 domain-containing protein 0.0371 0.6801 1
Brugia malayi RNA binding protein 0.0191 0.3341 0.4913
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.1465 0.1434
Loa Loa (eye worm) Smad1 0.0025 0.015 0.0168
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0094 0.1465 0.1434
Leishmania major hypothetical protein, conserved 0.0027 0.0185 1
Schistosoma mansoni smad 0.0025 0.015 0.0114
Brugia malayi MH1 domain containing protein 0.0025 0.015 0.022
Schistosoma mansoni chromobox protein 0.007 0.1009 0.0976
Loa Loa (eye worm) RNA binding protein 0.0191 0.3341 0.4886
Echinococcus multilocularis geminin 0.0538 1 1
Schistosoma mansoni smad1 5 8 and 0.0025 0.015 0.0114
Brugia malayi MH2 domain containing protein 0.0025 0.015 0.022
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.015 0.0168
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0475 0.4511
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0036 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0094 0.1465 0.1434
Echinococcus granulosus tar DNA binding protein 0.0191 0.3341 0.3317
Schistosoma mansoni tar DNA-binding protein 0.0191 0.3341 0.3317

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 0.91 uM Cytotoxicity against human CEM-SS cells by MTS assay ChEMBL. 18952324
IC50 (binding) = 39.2 uM Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation of [32P]GTP into poly(rC).oligo(dG) (rCdG) homopolymer template primer ChEMBL. 18952324

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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