Detailed information for compound 1751286

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-/m1/s1
  • InChiKey: RBOAJFBNHJWMOW-ZIZQKJAQSA-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
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
Echinococcus granulosus para nitrobenzyl esterase 0.0403 0.0376 0.1292
Schistosoma mansoni amidase 0.1701 0.1949 0.6987
Loa Loa (eye worm) hypothetical protein 0.2387 0.2781 0.2765
Trypanosoma cruzi C-8 sterol isomerase, putative 0.834 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0403 0.0376 0.1292
Echinococcus multilocularis transfer RNA-Lys 0.0109 0.0019 0.0068
Brugia malayi hypothetical protein 0.0403 0.0376 0.0358
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.1456 0.1653 0.5916
Schistosoma mansoni apoptosis regulator bax 0.0116 0.0028 0.0023
Schistosoma mansoni aryl hydrocarbon receptor 0.0147 0.0065 0.0159
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1549 0.1766 0.1738
Mycobacterium ulcerans dihydropteroate synthase 2 FolP2 0.0121 0.0033 0.0395
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Echinococcus multilocularis epidermal growth factor receptor 0.0177 0.0101 0.0363
Schistosoma mansoni tyrosine kinase 0.0316 0.027 0.0902
Echinococcus granulosus carboxylesterase 5A 0.2387 0.2781 1
Echinococcus granulosus acetylcholinesterase 0.2387 0.2781 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0403 0.0376 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0403 0.0376 0.1292
Loa Loa (eye worm) hypothetical protein 0.1701 0.1949 0.1932
Brugia malayi amidase 0.1701 0.1949 0.1934
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0116 0.0028 0.0023
Loa Loa (eye worm) hypoxia-induced factor 1 0.0456 0.0439 0.0419
Brugia malayi Amidase family protein 0.0205 0.0136 0.0117
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1549 0.1766 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0205 0.0136 0.0414
Echinococcus granulosus fatty acid amide hydrolase 1 0.1701 0.1949 0.699
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Schistosoma mansoni acetylcholinesterase 0.0403 0.0376 0.1284
Loa Loa (eye worm) apoptosis regulator protein 0.0116 0.0028 0.0006
Echinococcus multilocularis acetylcholinesterase 0.2387 0.2781 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0177 0.0101 0.0297
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1549 0.1766 0.1652
Onchocerca volvulus 0.0403 0.0376 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Brugia malayi Carboxylesterase family protein 0.2387 0.2781 0.2767
Trichomonas vaginalis CMGC family protein kinase 0.1549 0.1766 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Loa Loa (eye worm) TK/EGFR protein kinase 0.0316 0.027 0.0249
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0403 0.0376 0.1284
Echinococcus granulosus neuroligin 0.0403 0.0376 0.1292
Giardia lamblia Kinase, CMGC MAPK 0.1549 0.1766 0.5
Onchocerca volvulus 0.0403 0.0376 1
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0327 0.0284 0.742
Brugia malayi Carboxylesterase family protein 0.0403 0.0376 0.0358
Loa Loa (eye worm) acetylcholinesterase 1 0.2387 0.2781 0.2765
Trichomonas vaginalis CMGC family protein kinase 0.1549 0.1766 1
Loa Loa (eye worm) hypothetical protein 0.834 1 1
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Schistosoma mansoni hypothetical protein 0.0116 0.0028 0.0023
Schistosoma mansoni hypothetical protein 0.0116 0.0028 0.0023
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1549 0.1766 0.1652
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0327 0.0284 0.7314
Echinococcus multilocularis acetylcholinesterase 0.2387 0.2781 1
Loa Loa (eye worm) hypothetical protein 0.0494 0.0486 0.0465
Schistosoma mansoni single-minded 0.0147 0.0065 0.0159
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.0239 0.0218
Leishmania major hypothetical protein, conserved 0.0205 0.0136 0.0103
Schistosoma mansoni BC026374 protein (S09 family) 0.0403 0.0376 0.1284
Brugia malayi Furin-like cysteine rich region family protein 0.0316 0.027 0.0252
Schistosoma mansoni tyrosine kinase 0.0177 0.0101 0.0289
Brugia malayi PAS domain containing protein 0.0147 0.0065 0.0046
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Brugia malayi Carboxylesterase family protein 0.0403 0.0376 0.0358
Echinococcus multilocularis para nitrobenzyl esterase 0.0403 0.0376 0.1351
Brugia malayi Carboxylesterase family protein 0.0403 0.0376 0.0358
Schistosoma mansoni tyrosine kinase 0.016 0.0081 0.0217
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0205 0.0136 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.1549 0.1766 0.6349
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1549 0.1766 0.1748
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0327 0.0284 1
Echinococcus multilocularis epidermal growth factor receptor 0.0316 0.027 0.0972
Schistosoma mansoni neuroligin 3 (S09 family) 0.0403 0.0376 0.1284
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0116 0.0028 0.01
Onchocerca volvulus 0.0403 0.0376 1
Brugia malayi hypoxia-induced factor 1 0.0456 0.0439 0.0421
Schistosoma mansoni fatty-acid amide hydrolase 0.1701 0.1949 0.6987
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0111 0.0021 0.0009
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1701 0.1949 0.7011
Trichomonas vaginalis CMGC family protein kinase 0.1549 0.1766 1
Echinococcus multilocularis carboxylesterase 5A 0.2387 0.2781 1
Echinococcus multilocularis insulin receptor 0.0111 0.0021 0.0077
Onchocerca volvulus 0.0291 0.0239 0.6174
Echinococcus multilocularis BC026374 protein (S09 family) 0.0403 0.0376 0.1351
Loa Loa (eye worm) hypothetical protein 0.2387 0.2781 0.2765
Loa Loa (eye worm) hypothetical protein 0.0116 0.0028 0.0006
Brugia malayi hypothetical protein 0.0494 0.0486 0.0468
Mycobacterium tuberculosis Carboxylesterase LipT 0.0403 0.0376 1
Brugia malayi Carboxylesterase family protein 0.2387 0.2781 0.2767
Loa Loa (eye worm) carboxylesterase 0.0403 0.0376 0.0355
Brugia malayi Carboxylesterase family protein 0.0403 0.0376 0.0358
Schistosoma mansoni tyrosine kinase 0.016 0.0081 0.0217
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0327 0.0284 1
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0327 0.0284 1
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Brugia malayi Protein kinase domain containing protein 0.0111 0.0021 0.0002
Schistosoma mansoni hypothetical protein 0.0116 0.0028 0.0023
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1549 0.1766 0.1652
Echinococcus granulosus fatty acid amide hydrolase 1 0.0205 0.0136 0.0422
Loa Loa (eye worm) carboxylesterase 0.2387 0.2781 0.2765
Loa Loa (eye worm) hypothetical protein 0.4263 0.5056 0.5045
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1549 0.1766 0.1738
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2387 0.2781 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1549 0.1766 0.1652
Echinococcus granulosus mitogen activated protein kinase 0.1549 0.1766 0.6324
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0205 0.0136 0.2992
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0111 0.0021 0.0077
Schistosoma mansoni gliotactin 0.0403 0.0376 0.1284
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0403 0.0376 0.1284
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0403 0.0376 0.1351
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0403 0.0376 0.1284
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0205 0.0136 0.2992
Onchocerca volvulus 0.0403 0.0376 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0205 0.0136 0.4091
Mycobacterium ulcerans B12-dependent methionine synthase 0.0121 0.0033 0.0395
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0205 0.0136 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0205 0.0136 0.327
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1549 0.1766 0.1652
Echinococcus granulosus mitogen activated protein kinase 3 0.1549 0.1766 0.6324
Echinococcus granulosus acetylcholinesterase 0.2387 0.2781 1
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0327 0.0284 1
Brugia malayi Pax transcription factor protein 2 0.0291 0.0239 0.0221
Onchocerca volvulus 0.0403 0.0376 1
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0205 0.0136 0.2992
Trypanosoma brucei C-8 sterol isomerase, putative 0.834 1 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0116 0.0028 0.0009
Loa Loa (eye worm) carboxylesterase 0.0403 0.0376 0.0355
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0403 0.0376 1
Brugia malayi MAP kinase sur-1 0.1549 0.1766 0.175
Echinococcus granulosus epidermal growth factor receptor 0.0316 0.027 0.091
Brugia malayi Amidase family protein 0.0205 0.0136 0.0117
Echinococcus multilocularis mitogen activated protein kinase 0.1549 0.1766 0.6349
Mycobacterium ulcerans amidase 0.0205 0.0136 0.327
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0205 0.0136 0.0488
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0116 0.0028 0.0032
Echinococcus granulosus epidermal growth factor receptor 0.0177 0.0101 0.0297
Schistosoma mansoni tyrosine kinase 0.0177 0.0101 0.0289
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0205 0.0136 0.4091
Echinococcus multilocularis neuroligin 0.0403 0.0376 0.1351
Loa Loa (eye worm) hypothetical protein 0.0403 0.0376 0.0355
Mycobacterium ulcerans carboxylesterase, LipT 0.0403 0.0376 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0205 0.0136 0.2992
Echinococcus granulosus insulin receptor 0.0111 0.0021 0.0009
Trypanosoma brucei protein kinase, putative 0.1549 0.1766 0.1652
Trichomonas vaginalis CMGC family protein kinase 0.1549 0.1766 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0205 0.0136 0.0488
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0205 0.0136 0.2992
Echinococcus granulosus fatty acid amide hydrolase 1 0.1701 0.1949 0.699
Loa Loa (eye worm) amidase 0.0205 0.0136 0.0114
Brugia malayi putative amidase 0.0205 0.0136 0.0117
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.1456 0.1653 0.5943
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0205 0.0136 0.0422
Mycobacterium ulcerans peptide amidase, GatA 0.0205 0.0136 0.327
Schistosoma mansoni tyrosine kinase 0.016 0.0081 0.0217
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0205 0.0136 0.0414
Leishmania major C-8 sterol isomerase-like protein 0.834 1 1
Loa Loa (eye worm) amidase 0.0205 0.0136 0.0114
Schistosoma mansoni serine/threonine protein kinase 0.1549 0.1766 0.6321
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1701 0.1949 0.7011

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 9.49 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.