Detailed information for compound 1751405

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+/m1/s1
  • InChiKey: YDQHBDWJWTWAAY-QPPRZBLKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens paired box 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Onchocerca volvulus Get druggable targets OG5_139945 All targets in OG5_139945
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
Brugia malayi Cytochrome P450 family protein 0.0054 0.0019 0.009
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0633 0.5066 0.4922
Echinococcus granulosus lysine specific histone demethylase 1A 0.0084 0.0284 0.2451
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0084 0.0284 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0084 0.0284 0.2451
Echinococcus multilocularis geminin 0.0185 0.1157 1
Brugia malayi SWIRM domain containing protein 0.0084 0.0284 0.1363
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.12 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0021 0.01
Echinococcus granulosus lysine specific histone demethylase 1A 0.0084 0.0284 0.2451
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0021 0.01
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Toxoplasma gondii histone lysine-specific demethylase 0.0084 0.0284 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0084 0.0284 0.5
Echinococcus multilocularis 0.0084 0.0284 0.2451
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0633 0.5066 0.5326
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0084 0.0284 0.2451
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0084 0.0284 0.5
Onchocerca volvulus 0.0291 0.208 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0633 0.5066 0.4922
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 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
Schistosoma mansoni hypothetical protein 0.0185 0.1157 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0633 0.5066 0.4922
Echinococcus multilocularis protoporphyrinogen oxidase 0.0084 0.0284 0.2451
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Schistosoma mansoni amine oxidase 0.0084 0.0284 0.2451
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0084 0.0284 0.2451
Loa Loa (eye worm) hypothetical protein 0.0054 0.0021 0.01
Brugia malayi Pax transcription factor protein 2 0.0291 0.208 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1115 0.9264 1
Schistosoma mansoni amine oxidase 0.0084 0.0284 0.2451
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.208 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0633 0.5066 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0084 0.0284 0.1363
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0633 0.5066 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0284 0.1363
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.0019 0.009
Onchocerca volvulus 0.0084 0.0284 0.1363
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0633 0.5066 1
Leishmania major UDP-galactopyranose mutase 0.0084 0.0284 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0633 0.5066 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
Entamoeba histolytica fatty acid elongase, putative 0.0082 0.0264 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 7.85 uM PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference

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.