Detailed information for compound 1026461

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.93 | Formula: C26H23ClFN3O4
  • H donors: 1 H acceptors: 1 LogP: 4.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1N(N=C2C1Cc1c2cc(c(c1)OC)OC)C(=O)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C26H23ClFN3O4/c1-33-17-7-4-14(5-8-17)25-19-10-15-11-22(34-2)23(35-3)13-18(15)24(19)30-31(25)26(32)29-16-6-9-21(28)20(27)12-16/h4-9,11-13,19,25H,10H2,1-3H3,(H,29,32)
  • InChiKey: JEYJQFDAQOIWLJ-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
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1701 0.4064
Loa Loa (eye worm) hypothetical protein 0.0042 0.0931 0.0931
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0182 0.0276
Loa Loa (eye worm) RNA binding protein 0.0063 0.1701 0.1701
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0126 0.4083 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0126 0.4083 0.5
Giardia lamblia Synaptic glycoprotein SC2 0.0126 0.4083 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.068 0.1519
Loa Loa (eye worm) hypothetical protein 0.0126 0.4083 0.4083
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1701 0.4064
Loa Loa (eye worm) hypothetical protein 0.0038 0.0771 0.0771
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0284 1 1
Plasmodium falciparum polyprenol reductase, putative 0.0126 0.4083 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.4083 0.4083
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0182 0.0276
Echinococcus granulosus tar DNA binding protein 0.0063 0.1701 0.4064
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3838 0.3838
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0284 1 1
Brugia malayi Bromodomain containing protein 0.0074 0.2136 0.1917
Loa Loa (eye worm) hypothetical protein 0.004 0.0859 0.0859
Echinococcus multilocularis synaptic glycoprotein sc2 0.0126 0.4083 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1701 0.1471
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.068 0.1519
Brugia malayi RNA binding protein 0.0063 0.1701 0.1471
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0126 0.4083 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0284 1 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1701 0.1701
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0126 0.4083 1
Plasmodium vivax polyprenol reductase, putative 0.0126 0.4083 0.5
Brugia malayi MH2 domain containing protein 0.012 0.3838 0.3668
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1701 0.4064
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1701 0.4064
Schistosoma mansoni hypothetical protein 0.002 0.0111 0.0098
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0284 1 1
Schistosoma mansoni bromodomain containing protein 0.0063 0.1699 0.4058
Loa Loa (eye worm) hypothetical protein 0.007 0.1976 0.1976
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0284 1 1
Brugia malayi Synaptic glycoprotein SC2 0.0126 0.4083 0.3918
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.1566 0.3726
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1701 0.1701
Onchocerca volvulus 0.0126 0.4083 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.1566 0.3726
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1701 0.4064
Mycobacterium ulcerans hypothetical protein 0.0284 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1701 0.4064
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0126 0.4083 1
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3838 0.3838
Brugia malayi TAR-binding protein 0.0063 0.1701 0.1471
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0111 0.0111
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0126 0.4083 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0284 1 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.0769 0.0513
Echinococcus granulosus synaptic glycoprotein sc2 0.0126 0.4083 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0284 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0182 0.0276
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0284 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 12.5 uM Antimycobacterial activity against isoniazid-resistant Mycobacterium tuberculosis by agar dilution method ChEMBL. 21733688

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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