Detailed information for compound 1749853

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.63 | Formula: C29H31FN2O6S
  • H donors: 2 H acceptors: 4 LogP: 3.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]1COC[C@H]2[C@H](N(C1)S(=O)(=O)c1cccc(c1)F)CC[C@@H](O2)CC(=O)Nc1ccc(cc1)c1ccccc1
  • InChi: 1S/C29H31FN2O6S/c30-22-7-4-8-26(15-22)39(35,36)32-17-24(33)18-37-19-28-27(32)14-13-25(38-28)16-29(34)31-23-11-9-21(10-12-23)20-5-2-1-3-6-20/h1-12,15,24-25,27-28,33H,13-14,16-19H2,(H,31,34)/t24-,25-,27-,28+/m1/s1
  • InChiKey: IQNKHQWZXPAQDZ-KECVVUEUSA-N  


Substructure search Similarity search

Network

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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
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Loa Loa (eye worm) 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
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.0258 0.0171
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.004 0.0075 0.0071
Echinococcus multilocularis transcription factor eb 0.0087 0.0281 0.3243
Loa Loa (eye worm) glutamate receptor 0.007 0.0205 0.0201
Brugia malayi latrophilin 2 splice variant baaae 0.0027 0.0019 0.0015
Onchocerca volvulus 0.0191 0.0737 0.6259
Trypanosoma cruzi polo-like protein kinase, putative 0.0082 0.0258 0.5
Schistosoma mansoni hypothetical protein 0.0027 0.0019 0.0017
Loa Loa (eye worm) MH2 domain-containing protein 0.0096 0.0321 0.0317
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.006 0.066
Onchocerca volvulus 0.0291 0.1176 1
Giardia lamblia Macrophage migration inhibitory factor 0.2298 1 1
Echinococcus multilocularis geminin 0.0137 0.0499 0.5798
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0168 0.0636 0.0632
Loa Loa (eye worm) hypothetical protein 0.0087 0.0279 0.0275
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0201 0.0784 0.0871
Brugia malayi hypothetical protein 0.0029 0.0026 0.0022
Schistosoma mansoni serine/threonine protein kinase 0.2062 0.8961 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0082 0.0258 0.0254
Schistosoma mansoni metabotropic glutamate receptor 0.0086 0.0278 0.0306
Schistosoma mansoni serine/threonine protein kinase 0.0082 0.0258 0.0283
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.006 0.066
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0037 0.006 0.0056
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.098 0.4208 0.4205
Echinococcus granulosus metabotropic glutamate receptor 5 0.0218 0.0857 1
Loa Loa (eye worm) glutamate receptor 0.0177 0.0677 0.0673
Trichomonas vaginalis conserved hypothetical protein 0.2298 1 1
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0087 0.0281 0.0277
Schistosoma mansoni hypothetical protein 0.0029 0.0026 0.0024
Brugia malayi metabotropic glutamate receptor type 2 0.0086 0.0278 0.0274
Loa Loa (eye worm) macrophage migration inhibitory factor 0.2298 1 1
Brugia malayi MH2 domain containing protein 0.0096 0.0321 0.0317
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.2298 1 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0148 0.0551 0.6425
Plasmodium vivax macrophage migration inhibitory factor, putative 0.2298 1 1
Trichomonas vaginalis set domain proteins, putative 0.0191 0.0737 0.0654
Trypanosoma brucei polo-like protein kinase 0.0082 0.0258 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.2298 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.006 0.0063
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.006 0.0702
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.0258 0.0171
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0029 0.0026 0.0299
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0029 0.0025 0.0021
Onchocerca volvulus Serine\/threonine kinase homolog 0.0082 0.0258 0.2166
Loa Loa (eye worm) hypothetical protein 0.004 0.0075 0.0071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.006 0.0063
Trypanosoma cruzi polo-like protein kinase, putative 0.0082 0.0258 0.5
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0087 0.0279 0.0275
Loa Loa (eye worm) hypothetical protein 0.0218 0.0857 0.0853
Echinococcus multilocularis GPCR, family 3, C terminal 0.0029 0.0025 0.0242
Schistosoma mansoni transcription factor LCR-F1 0.0029 0.0026 0.0024
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0045 0.0098 0.0094
Echinococcus granulosus GPCR family 3 C terminal 0.0029 0.0025 0.0286
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.006 0.0702
Schistosoma mansoni hypothetical protein 0.0029 0.0025 0.0023
Schistosoma mansoni hypothetical protein 0.0137 0.0499 0.0552
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.006 0.0063
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.0258 0.0171
Brugia malayi Receptor family ligand binding region containing protein 0.0045 0.0098 0.0094
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0029 0.0025 0.0176
Brugia malayi Calcitonin receptor-like protein seb-1 0.004 0.0075 0.0071
Echinococcus granulosus transcription factor eb 0.0087 0.0281 0.3274
Schistosoma mansoni kinase 0.0044 0.0093 0.01
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0037 0.006 0.0056
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0148 0.0551 0.6408
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.0258 0.0171
Onchocerca volvulus Poor gastrulation protein homolog 0.0029 0.0025 0.0176
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.0258 0.0171
Loa Loa (eye worm) pigment dispersing factor receptor c 0.004 0.0075 0.0071
Leishmania major macrophage migration inhibitory factor-like protein 0.2298 1 1
Brugia malayi Pre-SET motif family protein 0.0168 0.0636 0.0632
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.0258 0.0171
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0218 0.0857 1
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.2298 1 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.1176 0.1172
Plasmodium falciparum macrophage migration inhibitory factor 0.2298 1 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0161 0.0604 0.06
Schistosoma mansoni hypothetical protein 0.0137 0.0499 0.0552
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0045 0.0098 0.0094
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.2298 1 1
Echinococcus granulosus geminin 0.0137 0.0499 0.5817
Echinococcus granulosus histone lysine methyltransferase setb 0.0024 0.0004 0.0045
Brugia malayi Metabotropic glutamate receptor precursor. 0.0177 0.0677 0.0673
Loa Loa (eye worm) hypothetical protein 0.0029 0.0025 0.0021
Brugia malayi Pax transcription factor protein 2 0.0291 0.1176 0.1172
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.098 0.4208 0.4205
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.2062 0.8961 0.8961
Loa Loa (eye worm) hypothetical protein 0.0027 0.0019 0.0015
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0029 0.0026 0.0254
Schistosoma mansoni metabotropic glutamate receptor 0.0148 0.0551 0.061
Trichomonas vaginalis CAMK family protein kinase 0.0082 0.0258 0.0171
Loa Loa (eye worm) transcription factor SMAD2 0.0096 0.0321 0.0317
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0082 0.0258 0.3008
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0082 0.0258 0.0254
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0082 0.0258 0.2976
Brugia malayi Protein kinase domain containing protein 0.2062 0.8961 0.8961
Loa Loa (eye worm) hypothetical protein 0.0045 0.0098 0.0094
Entamoeba histolytica serine/threonine protein kinase, putative 0.0082 0.0258 0.0233

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 17.19 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.

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