Detailed information for compound 1702018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 684.788 | Formula: C37H47F3N4O5
  • H donors: 3 H acceptors: 3 LogP: 6.07 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@@H](OCCCC[C@H](Oc2c(C1=O)cc(cc2)NC(=O)Nc1ccc(cc1)C(F)(F)F)C)CN(Cc1ccccc1)C)C
  • InChi: 1S/C37H47F3N4O5/c1-25-21-44(26(2)24-45)35(46)32-20-31(42-36(47)41-30-15-13-29(14-16-30)37(38,39)40)17-18-33(32)49-27(3)10-8-9-19-48-34(25)23-43(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,34,45H,8-10,19,21-24H2,1-4H3,(H2,41,42,47)/t25-,26+,27+,34-/m0/s1
  • InChiKey: RBOAJFBNHJWMOW-DOKVQHETSA-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
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
Echinococcus granulosus neuroligin 0.0403 0.0376 0.1292
Onchocerca volvulus 0.0403 0.0376 1
Loa Loa (eye worm) carboxylesterase 0.2387 0.2781 0.2765
Echinococcus multilocularis insulin receptor 0.0111 0.0021 0.0077
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0116 0.0028 0.01
Echinococcus granulosus epidermal growth factor receptor 0.0177 0.0101 0.0297
Schistosoma mansoni BC026374 protein (S09 family) 0.0403 0.0376 0.1284
Echinococcus granulosus fatty acid amide hydrolase 1 0.0205 0.0136 0.0422
Schistosoma mansoni gliotactin 0.0403 0.0376 0.1284
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0205 0.0136 0.0488
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1549 0.1766 0.1652
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0327 0.0284 1
Mycobacterium ulcerans peptide amidase, GatA 0.0205 0.0136 0.327
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1549 0.1766 0.1738
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0205 0.0136 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0111 0.0021 0.0077
Loa Loa (eye worm) acetylcholinesterase 1 0.2387 0.2781 0.2765
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Echinococcus granulosus acetylcholinesterase 0.2387 0.2781 1
Loa Loa (eye worm) hypothetical protein 0.4263 0.5056 0.5045
Brugia malayi Amidase family protein 0.0205 0.0136 0.0117
Echinococcus multilocularis acetylcholinesterase 0.2387 0.2781 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0403 0.0376 0.1284
Loa Loa (eye worm) hypoxia-induced factor 1 0.0456 0.0439 0.0419
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1549 0.1766 1
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0205 0.0136 0.0414
Schistosoma mansoni hypothetical protein 0.0116 0.0028 0.0023
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1549 0.1766 0.1748
Onchocerca volvulus 0.0403 0.0376 1
Schistosoma mansoni tyrosine kinase 0.0177 0.0101 0.0289
Brugia malayi Carboxylesterase family protein 0.0403 0.0376 0.0358
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0116 0.0028 0.0009
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0327 0.0284 0.742
Trypanosoma brucei protein kinase, putative 0.1549 0.1766 0.1652
Brugia malayi putative amidase 0.0205 0.0136 0.0117
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0327 0.0284 1
Leishmania major C-8 sterol isomerase-like protein 0.834 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0177 0.0101 0.0363
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0205 0.0136 0.2992
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0327 0.0284 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0205 0.0136 0.0488
Trypanosoma brucei C-8 sterol isomerase, putative 0.834 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0403 0.0376 0.1292
Echinococcus granulosus carboxylesterase 5A 0.2387 0.2781 1
Brugia malayi Carboxylesterase family protein 0.2387 0.2781 0.2767
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1549 0.1766 0.1652
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0403 0.0376 1
Brugia malayi Protein kinase domain containing protein 0.0111 0.0021 0.0002
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0403 0.0376 0.1351
Brugia malayi Carboxylesterase family protein 0.0403 0.0376 0.0358
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0205 0.0136 0.4091
Echinococcus granulosus BC026374 protein S09 family 0.0403 0.0376 0.1292
Schistosoma mansoni single-minded 0.0147 0.0065 0.0159
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0205 0.0136 0.327
Echinococcus granulosus fatty acid amide hydrolase 1 0.1701 0.1949 0.699
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0205 0.0136 0.2992
Onchocerca volvulus 0.0403 0.0376 1
Schistosoma mansoni apoptosis regulator bax 0.0116 0.0028 0.0023
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2387 0.2781 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0205 0.0136 0.0422
Loa Loa (eye worm) hypothetical protein 0.0116 0.0028 0.0006
Echinococcus granulosus mitogen activated protein kinase 0.1549 0.1766 0.6324
Schistosoma mansoni fatty-acid amide hydrolase 0.1701 0.1949 0.6987
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1549 0.1766 0.1652
Trypanosoma cruzi C-8 sterol isomerase, putative 0.834 1 1
Echinococcus multilocularis neuroligin 0.0403 0.0376 0.1351
Schistosoma mansoni fatty-acid amide hydrolase 0.0205 0.0136 0.0414
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0403 0.0376 0.1292
Echinococcus granulosus fatty acid amide hydrolase 1 0.1701 0.1949 0.699
Brugia malayi PAS domain containing protein 0.0147 0.0065 0.0046
Schistosoma mansoni neuroligin 3 (S09 family) 0.0403 0.0376 0.1284
Schistosoma mansoni aryl hydrocarbon receptor 0.0147 0.0065 0.0159
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.0239 0.0218
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0177 0.0101 0.0297
Schistosoma mansoni amidase 0.1701 0.1949 0.6987
Echinococcus multilocularis transfer RNA-Lys 0.0109 0.0019 0.0068
Loa Loa (eye worm) TK/EGFR protein kinase 0.0316 0.027 0.0249
Loa Loa (eye worm) hypothetical protein 0.834 1 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Echinococcus multilocularis BC026374 protein (S09 family) 0.0403 0.0376 0.1351
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0111 0.0021 0.0009
Echinococcus multilocularis acetylcholinesterase 0.2387 0.2781 1
Schistosoma mansoni hypothetical protein 0.0116 0.0028 0.0023
Loa Loa (eye worm) apoptosis regulator protein 0.0116 0.0028 0.0006
Schistosoma mansoni serine/threonine protein kinase 0.1549 0.1766 0.6321
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Loa Loa (eye worm) carboxylesterase 0.0403 0.0376 0.0355
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1549 0.1766 0.1652
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1701 0.1949 0.7011
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0205 0.0136 0.2992
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0205 0.0136 0.2992
Echinococcus granulosus epidermal growth factor receptor 0.0316 0.027 0.091
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1549 0.1766 0.1738
Schistosoma mansoni hypothetical protein 0.0116 0.0028 0.0023
Echinococcus multilocularis carboxylesterase 5A 0.2387 0.2781 1
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0116 0.0028 0.0032
Onchocerca volvulus 0.0403 0.0376 1
Onchocerca volvulus 0.0403 0.0376 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.1456 0.1653 0.5916
Loa Loa (eye worm) carboxylesterase 0.0403 0.0376 0.0355
Trichomonas vaginalis CMGC family protein kinase 0.1549 0.1766 1
Loa Loa (eye worm) amidase 0.0205 0.0136 0.0114
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.1456 0.1653 0.5943
Echinococcus granulosus mitogen activated protein kinase 3 0.1549 0.1766 0.6324
Schistosoma mansoni acetylcholinesterase 0.0403 0.0376 0.1284
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0205 0.0136 0.4091
Brugia malayi hypothetical protein 0.0403 0.0376 0.0358
Brugia malayi Pax transcription factor protein 2 0.0291 0.0239 0.0221
Trichomonas vaginalis CMGC family protein kinase 0.1549 0.1766 1
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0403 0.0376 0.1284
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0116 0.0028 0.0023
Brugia malayi Furin-like cysteine rich region family protein 0.0316 0.027 0.0252
Loa Loa (eye worm) hypothetical protein 0.1701 0.1949 0.1932
Brugia malayi hypoxia-induced factor 1 0.0456 0.0439 0.0421
Schistosoma mansoni tyrosine kinase 0.0316 0.027 0.0902
Echinococcus multilocularis para nitrobenzyl esterase 0.0403 0.0376 0.1351
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Loa Loa (eye worm) hypothetical protein 0.0494 0.0486 0.0465
Mycobacterium ulcerans dihydropteroate synthase 2 FolP2 0.0121 0.0033 0.0395
Schistosoma mansoni tyrosine kinase 0.016 0.0081 0.0217
Loa Loa (eye worm) hypothetical protein 0.2387 0.2781 0.2765
Brugia malayi Carboxylesterase family protein 0.2387 0.2781 0.2767
Schistosoma mansoni tyrosine kinase 0.016 0.0081 0.0217
Echinococcus granulosus insulin receptor 0.0111 0.0021 0.0009
Brugia malayi Carboxylesterase family protein 0.0403 0.0376 0.0358
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0327 0.0284 1
Schistosoma mansoni tyrosine kinase 0.016 0.0081 0.0217
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Giardia lamblia Kinase, CMGC MAPK 0.1549 0.1766 0.5
Loa Loa (eye worm) amidase 0.0205 0.0136 0.0114
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Trichomonas vaginalis CMGC family protein kinase 0.1549 0.1766 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0205 0.0136 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1549 0.1766 1
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0327 0.0284 0.7314
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1701 0.1949 0.7011
Echinococcus multilocularis epidermal growth factor receptor 0.0316 0.027 0.0972
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0403 0.0376 0.1284
Schistosoma mansoni tyrosine kinase 0.0177 0.0101 0.0289
Mycobacterium tuberculosis Carboxylesterase LipT 0.0403 0.0376 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0403 0.0376 1
Brugia malayi Amidase family protein 0.0205 0.0136 0.0117
Echinococcus granulosus acetylcholinesterase 0.2387 0.2781 1
Echinococcus multilocularis mitogen activated protein kinase 0.1549 0.1766 0.6349
Mycobacterium ulcerans B12-dependent methionine synthase 0.0121 0.0033 0.0395
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1549 0.1766 0.1652
Leishmania major hypothetical protein, conserved 0.0205 0.0136 0.0103
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Brugia malayi MAP kinase sur-1 0.1549 0.1766 0.175
Brugia malayi hypothetical protein 0.0494 0.0486 0.0468
Brugia malayi Carboxylesterase family protein 0.0403 0.0376 0.0358
Echinococcus multilocularis mitogen activated protein kinase 3 0.1549 0.1766 0.6349
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0205 0.0136 0.2992
Loa Loa (eye worm) hypothetical protein 0.2387 0.2781 0.2765
Brugia malayi amidase 0.1701 0.1949 0.1934
Mycobacterium ulcerans carboxylesterase, LipT 0.0403 0.0376 1
Onchocerca volvulus 0.0291 0.0239 0.6174

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 10.13 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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