Detailed information for compound 2090695

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.665 | Formula: C33H37F3N4O6
  • H donors: 3 H acceptors: 3 LogP: 4.46 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@@H](CN(Cc2ccc3c(c2)OCO3)C)Oc2c(CC1=O)cc(cc2)NC(=O)Nc1ccc(cc1)C(F)(F)F)C
  • InChi: 1S/C33H37F3N4O6/c1-20-15-40(21(2)18-41)31(42)14-23-13-26(38-32(43)37-25-7-5-24(6-8-25)33(34,35)36)9-11-27(23)46-30(20)17-39(3)16-22-4-10-28-29(12-22)45-19-44-28/h4-13,20-21,30,41H,14-19H2,1-3H3,(H2,37,38,43)/t20-,21+,30+/m0/s1
  • InChiKey: YDQHBDWJWTWAAY-KSWJDTNCSA-N  

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) hypothetical protein 0.0054 0.0021 0.01
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0084 0.0284 0.2451
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0084 0.0284 0.1363
Echinococcus granulosus lysine specific histone demethylase 1A 0.0084 0.0284 0.2451
Brugia malayi Pax transcription factor protein 2 0.0291 0.208 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0084 0.0284 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0633 0.5066 0.4922
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0084 0.0284 0.2451
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0084 0.0284 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0084 0.0284 0.2451
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Onchocerca volvulus 0.0084 0.0284 0.1363
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.12 1 1
Schistosoma mansoni amine oxidase 0.0084 0.0284 0.2451
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.0019 0.009
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0633 0.5066 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0633 0.5066 1
Schistosoma mansoni amine oxidase 0.0084 0.0284 0.2451
Brugia malayi Cytochrome P450 family protein 0.0054 0.0019 0.009
Toxoplasma gondii histone lysine-specific demethylase 0.0084 0.0284 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Echinococcus granulosus lysine specific histone demethylase 1A 0.0084 0.0284 0.2451
Onchocerca volvulus 0.0291 0.208 1
Echinococcus multilocularis geminin 0.0185 0.1157 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0084 0.0284 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1115 0.9264 1
Schistosoma mansoni hypothetical protein 0.0185 0.1157 1
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0633 0.5066 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0633 0.5066 0.4922
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0633 0.5066 0.5326
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0021 0.01
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0021 0.01
Brugia malayi SWIRM domain containing protein 0.0084 0.0284 0.1363
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0084 0.0284 0.2451
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0633 0.5066 0.4922
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Echinococcus multilocularis 0.0084 0.0284 0.2451
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.208 1
Leishmania major UDP-galactopyranose mutase 0.0084 0.0284 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5
Echinococcus granulosus geminin 0.0185 0.1157 1
Brugia malayi hypothetical protein 0.0084 0.0284 0.1363
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0633 0.5066 1
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0084 0.0284 0.5
Schistosoma mansoni hypothetical protein 0.0185 0.1157 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0021 0.01

Activities

No activities found for this compound.

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.

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