Detailed information for compound 281757

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 713.624 | Formula: C32H33F6N5O7
  • H donors: 6 H acceptors: 7 LogP: 0.4 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCC[C@H](C(=O)N[C@@H](c1occ(n1)C(=O)Nc1ccc2c(c1)cccc2)CCc1ccccc1)N
  • InChi: 1S/C28H31N5O3.2C2HF3O2/c29-16-6-11-23(30)26(34)32-24(15-12-19-7-2-1-3-8-19)28-33-25(18-36-28)27(35)31-22-14-13-20-9-4-5-10-21(20)17-22;2*3-2(4,5)1(6)7/h1-5,7-10,13-14,17-18,23-24H,6,11-12,15-16,29-30H2,(H,31,35)(H,32,34);2*(H,6,7)/t23-,24-;;/m1../s1
  • InChiKey: ODNPMLFTFUFGKK-NILKIKDOSA-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 ap endonuclease 0.0019 0.0008 0.0461
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1 0.27 0.5032
Loa Loa (eye worm) hypothetical protein 0.0081 0.0179 0.0335
Loa Loa (eye worm) hypothetical protein 0.0021 0.0014 0.0026
Schistosoma mansoni ap endonuclease 0.0019 0.0008 0.0461
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.1968 0.5358 1
Toxoplasma gondii histone lysine-specific demethylase 0.0021 0.0014 0.0021
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0081 0.0179 1
Onchocerca volvulus 0.0081 0.0179 0.0166
Brugia malayi SWIRM domain containing protein 0.0021 0.0014 0.0019
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0021 0.0014 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0021 0.0014 0.0021
Loa Loa (eye worm) hypothetical protein 0.0034 0.005 0.0093
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0021 0.0014 0.0021
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.005 0.0069
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.1968 0.5358 1
Schistosoma mansoni amine oxidase 0.0021 0.0014 0.078
Mycobacterium ulcerans oxidoreductase 0.0021 0.0014 0.0076
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0021 0.0014 0.0021
Echinococcus granulosus lysine specific histone demethylase 1A 0.0021 0.0014 0.0026
Chlamydia trachomatis protoporphyrinogen oxidase 0.0021 0.0014 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0295 0.0766 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.1 0.27 1
Brugia malayi hypothetical protein 0.0021 0.0014 0.0019
Mycobacterium ulcerans dehydrogenase 0.0021 0.0014 0.0076
Plasmodium falciparum protoporphyrinogen oxidase 0.0021 0.0014 0.0021
Echinococcus multilocularis 0.0021 0.0014 0.0026
Toxoplasma gondii RNA-directed DNA polymerase 0.1 0.27 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0008 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.1968 0.5358 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0274 0.0709 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0021 0.0014 0.0021
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0008 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0008 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0021 0.0014 0.0011
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0021 0.0014 0.0021
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0021 0.0014 0.0026
Schistosoma mansoni hypothetical protein 0.0034 0.005 0.278
Plasmodium vivax hypothetical protein, conserved 0.0021 0.0014 0.0021
Brugia malayi Cation transporter family protein 0.0081 0.0179 0.0247
Echinococcus multilocularis mitogen activated protein kinase 11 0.1968 0.5358 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0021 0.0014 0.078
Mycobacterium tuberculosis Possible oxidoreductase 0.0021 0.0014 0.0082
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0093 0.0128
Loa Loa (eye worm) hypothetical protein 0.0049 0.0093 0.0173
Loa Loa (eye worm) hypothetical protein 0.0081 0.0179 0.0335
Leishmania major telomerase reverse transcriptase, putative 0.1 0.27 0.5032
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0008 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1968 0.5358 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0295 0.0766 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.1968 0.5358 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0021 0.0014 0.0026
Loa Loa (eye worm) hypothetical protein 0.0021 0.0014 0.0026
Brugia malayi Telomerase reverse transcriptase 0.266 0.7257 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0008 0.0015
Loa Loa (eye worm) hypothetical protein 0.0021 0.0014 0.0026
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0805 0.2166 0.4044
Loa Loa (eye worm) hypothetical protein 0.0075 0.0164 0.0306
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1 0.27 0.5032
Plasmodium falciparum telomerase reverse transcriptase 0.1 0.27 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.1968 0.5358 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0081 0.0179 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0014 0.0026
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0093 0.0173
Trypanosoma cruzi UDP-galactopyranose mutase 0.0021 0.0014 0.0011
Echinococcus granulosus mitogen activated protein kinase 11 0.1968 0.5358 1
Brugia malayi P38 map kinase family protein 2 0.1968 0.5358 0.7383
Echinococcus multilocularis mitogen activated protein kinase 14 0.1968 0.5358 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.1968 0.5358 1
Giardia lamblia Telomerase catalytic subunit 0.1 0.27 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0021 0.0014 0.0076
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0008 0.0011
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0008 0.0015
Schistosoma mansoni amine oxidase 0.0021 0.0014 0.078
Brugia malayi amine oxidase, flavin-containing family protein 0.0021 0.0014 0.0019
Loa Loa (eye worm) hypothetical protein 0.0021 0.0014 0.0026
Trypanosoma brucei telomerase reverse transcriptase 0.1 0.27 0.5032
Mycobacterium ulcerans monoamine oxidase 0.0021 0.0014 0.0076
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0021 0.0014 0.078
Loa Loa (eye worm) hypothetical protein 0.0021 0.0014 0.0026
Echinococcus granulosus lysine specific histone demethylase 1A 0.0021 0.0014 0.0026
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0093 0.0128
Echinococcus multilocularis mitogen activated protein kinase 14 0.1968 0.5358 1
Plasmodium vivax hypothetical protein, conserved 0.0021 0.0014 0.0021
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0014 0.0082
Onchocerca volvulus 0.0081 0.0179 0.0166
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0008 0.5
Onchocerca volvulus 0.0081 0.0179 0.0166
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0008 0.0015
Leishmania major UDP-galactopyranose mutase 0.0021 0.0014 0.0011

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 16 ug ml-1 Tested for the minimum inhibitory concentration (MIC) against growth of PAM 1032 , a strain of Pseudomonas aeruginosa ChEMBL. 11858997
MPC8 (functional) = 2.5 ug ml-1 Minimum concentration of the compound required to reduce (potentiate) the MIC of levofloxacin of Pseudomonas aeruginosa by 8-folds ChEMBL. 11858997

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.

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