Detailed information for compound 1767856

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 631.684 | Formula: C36H36F3N3O4
  • H donors: 1 H acceptors: 2 LogP: 7.81 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCOc1ccc(cc1)c1nc2c(n1CCc1ccc(c(c1)OC)OC)ccc(c2)C(=O)NCc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C36H36F3N3O4/c1-4-5-20-46-29-14-9-26(10-15-29)34-41-30-22-27(35(43)40-23-25-6-12-28(13-7-25)36(37,38)39)11-16-31(30)42(34)19-18-24-8-17-32(44-2)33(21-24)45-3/h6-17,21-22H,4-5,18-20,23H2,1-3H3,(H,40,43)
  • InChiKey: KGAOISJYLJCIFD-UHFFFAOYSA-N  

Network

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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
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0045 0.1492 0.0973
Echinococcus multilocularis chromobox protein 1 0.007 0.2884 0.5836
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0095 0.4264 0.4067
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Brugia malayi nuclear receptor RXR 0.0045 0.1492 0.1199
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0095 0.4264 0.4067
Onchocerca volvulus 0.0045 0.1492 0.2949
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Schistosoma mansoni nuclear hormone receptor 0.0095 0.4264 0.5945
Schistosoma mansoni steroid hormone receptor ad4bp 0.0095 0.4264 0.5945
Schistosoma mansoni nuclear hormone receptor 0.0045 0.1492 0.0973
Brugia malayi ecdysteroid receptor 0.0095 0.4264 0.4067
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0063 0.2492 0.4654
Brugia malayi latrophilin 2 splice variant baaae 0.0135 0.6525 0.6405
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0333 1
Schistosoma mansoni nuclear receptor 0.0045 0.1492 0.0973
Brugia malayi Calcitonin receptor-like protein seb-1 0.0198 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1789 0.1789
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Trichomonas vaginalis chromobox protein, putative 0.0042 0.1349 0.3419
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0095 0.4264 0.5945
Echinococcus granulosus thyroid hormone receptor alpha 0.0045 0.1492 0.1637
Loa Loa (eye worm) hypothetical protein 0.0024 0.0333 0.0333
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0095 0.4264 0.4264
Schistosoma mansoni hypothetical protein 0.0063 0.2492 0.2767
Echinococcus multilocularis thyroid hormone receptor alpha 0.0095 0.4264 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Brugia malayi hypothetical protein 0.0035 0.0949 0.0638
Brugia malayi hypothetical protein 0.005 0.1789 0.1506
Brugia malayi Nuclear hormone receptor E75 0.0045 0.1492 0.1199
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0095 0.4264 1
Entamoeba histolytica hypothetical protein 0.0035 0.0949 0.196
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.1789 0.1506
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0045 0.1492 0.0973
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.005 0.1789 0.1505
Schistosoma mansoni hypothetical protein 0.0063 0.2492 0.2767
Brugia malayi steroid hormone receptor 0.0095 0.4264 0.4067
Trichomonas vaginalis chromobox protein, putative 0.007 0.2884 1
Onchocerca volvulus 0.0095 0.4264 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0095 0.4264 0.4067
Loa Loa (eye worm) hypothetical protein 0.0095 0.4264 0.4264
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1556 0.1556
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1556 0.1265
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0095 0.4264 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0095 0.4264 0.4264
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1556 0.1087
Brugia malayi Nuclear hormone receptor-like 1 0.0095 0.4264 0.4067
Brugia malayi Steroid receptor seven-up type 2 0.0095 0.4264 0.4067
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0095 0.4264 0.5945
Schistosoma mansoni nuclear hormone receptor 0.0045 0.1492 0.0973
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0095 0.4264 0.5945
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0198 1 1
Onchocerca volvulus 0.0031 0.0716 0.0975
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0333 0.5
Brugia malayi tailless protein 0.0045 0.1492 0.1199
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0095 0.4264 1
Brugia malayi hypothetical protein 0.0045 0.1492 0.1199
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0333 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.4264 0.4264
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0095 0.4264 0.4067
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0095 0.4264 1
Brugia malayi Nuclear hormone receptor E75 0.0045 0.1492 0.1199
Echinococcus granulosus chromobox protein 1 0.007 0.2884 0.5836
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0095 0.4264 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1789 0.1789
Entamoeba histolytica hypothetical protein 0.0035 0.0949 0.196
Loa Loa (eye worm) hypothetical protein 0.0095 0.4264 0.4264
Echinococcus multilocularis chromobox protein 1 0.007 0.2884 0.5836
Onchocerca volvulus 0.0045 0.1492 0.2949
Echinococcus multilocularis nuclear receptor nhr 48 0.0045 0.1492 0.1637
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0063 0.2492 0.2234
Schistosoma mansoni retinoic acid receptor RXR 0.0095 0.4264 0.5945
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0095 0.4264 1
Schistosoma mansoni nuclear receptor 0.0045 0.1492 0.0973
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0095 0.4264 0.4264
Loa Loa (eye worm) hypothetical protein 0.005 0.1789 0.1789
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0095 0.4264 0.4067
Brugia malayi conserved hypotetical protein 0.0045 0.1492 0.1199
Trichomonas vaginalis chromobox protein, putative 0.0042 0.1349 0.3419
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1556 0.1087
Schistosoma mansoni zinc finger protein 0.0045 0.1492 0.0973
Schistosoma mansoni thyroid hormone receptor 0.0095 0.4264 0.5945
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0333 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1789 0.1789
Schistosoma mansoni chromobox protein 0.007 0.2884 0.347
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0333 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0095 0.4264 0.4264
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0333 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.2492 0.2492
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0095 0.4264 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0333 0.0333
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0333 1
Brugia malayi orphan nuclear receptor NR2E1 0.0045 0.1492 0.1199
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0045 0.1492 0.1637
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.1349 0.2585
Brugia malayi nuclear receptor NHR-88 0.0095 0.4264 0.4067
Schistosoma mansoni thyroid hormone receptor 0.0095 0.4264 0.5945
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0333 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0095 0.4264 0.4067
Brugia malayi hypothetical protein 0.0045 0.1492 0.1199
Schistosoma mansoni retinoid-x-receptor (RXR) 0.005 0.1789 0.1505
Brugia malayi Heterochromatin protein 1 0.007 0.2884 0.2639
Loa Loa (eye worm) hypothetical protein 0.0031 0.0716 0.0716
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0095 0.4264 0.5945
Brugia malayi nuclear hormone receptor 0.0095 0.4264 0.4067
Loa Loa (eye worm) hypothetical protein 0.0135 0.6525 0.6525
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0333 0.5
Brugia malayi nuclear hormone receptor 0.0045 0.1492 0.1199
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0045 0.1492 0.1637
Echinococcus granulosus FTZ F1 alpha 0.0095 0.4264 1
Schistosoma mansoni hypothetical protein 0.0135 0.6525 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0045 0.1492 0.1637
Plasmodium falciparum acyl-CoA synthetase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.4264 0.4264
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0095 0.4264 0.4067
Brugia malayi nuclear hormone receptor family member nhr-6 0.0045 0.1492 0.1199
Brugia malayi nuclear receptor NHR-67 0.0045 0.1492 0.1199
Echinococcus granulosus GPCR family 2 0.0063 0.2492 0.4654
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0095 0.4264 0.4067
Loa Loa (eye worm) hypothetical protein 0.0095 0.4264 0.4264
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0095 0.4264 0.4067
Schistosoma mansoni hypothetical protein 0.0063 0.2492 0.2767
Onchocerca volvulus Protein ultraspiracle homolog 0.0095 0.4264 1
Brugia malayi Nuclear hormone receptor-like 1 0.005 0.1789 0.1506
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.008 0.348 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0095 0.4264 0.4264
Echinococcus multilocularis ecdysone induced protein 78C 0.0095 0.4264 1
Entamoeba histolytica hypothetical protein 0.0035 0.0949 0.196
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0333 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.008 0.348 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.2884 0.2884
Echinococcus multilocularis FTZ F1 alpha 0.0095 0.4264 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0063 0.2492 0.4654
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0095 0.4264 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0095 0.4264 0.4264
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1556 0.1829
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0045 0.1492 0.2949
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0095 0.4264 1
Brugia malayi nuclear receptor RXR 0.005 0.1789 0.1506
Entamoeba histolytica hypothetical protein 0.0035 0.0949 0.196
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0045 0.1492 0.1637
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0045 0.1492 0.2949
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0095 0.4264 0.4067
Schistosoma mansoni nuclear receptor nhr-48 0.0045 0.1492 0.0973
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0333 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.4264 0.4264
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0095 0.4264 1
Brugia malayi chromobox protein homolog 3 0.0039 0.1184 0.0881
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1556 0.1829
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0045 0.1492 0.1637
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.1184 0.2167
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0095 0.4264 0.4067
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0095 0.4264 0.4067
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0095 0.4264 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0045 0.1492 0.1637
Onchocerca volvulus Bile acid receptor homolog 0.0095 0.4264 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0333 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1556 0.1829
Schistosoma mansoni hypothetical protein 0.0063 0.2492 0.2767
Loa Loa (eye worm) hypothetical protein 0.0024 0.0333 0.0333
Echinococcus multilocularis GPCR, family 2 0.0063 0.2492 0.4654
Echinococcus granulosus ecdysone induced protein 78C 0.0095 0.4264 1
Schistosoma mansoni coup transcription factor 0.0095 0.4264 0.5945
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0045 0.1492 0.1492
Brugia malayi Latrophilin receptor protein 2 0.0063 0.2492 0.2234
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0095 0.4264 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0063 0.2492 0.4654
Loa Loa (eye worm) nuclear hormone receptor 0.0045 0.1492 0.1492
Loa Loa (eye worm) nuclear receptor NHR-67 0.0045 0.1492 0.1492
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0333 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0095 0.4264 0.4264
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0045 0.1492 0.1637
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1556 0.1829
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0095 0.4264 0.5945
Trichomonas vaginalis chromobox protein, putative 0.007 0.2884 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0045 0.1492 0.1637
Loa Loa (eye worm) hypothetical protein 0.008 0.348 0.348
Brugia malayi nuclear hormone receptor family member odr-7 0.0045 0.1492 0.1199
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0045 0.1492 0.1637
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Brugia malayi ecdysone receptor 0.0045 0.1492 0.1199
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1184 0.2714
Brugia malayi nuclear receptor NHR-88 0.0045 0.1492 0.1199
Mycobacterium ulcerans hypothetical protein 0.0024 0.0333 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.4264 0.4264
Loa Loa (eye worm) latrophilin receptor protein 2 0.0063 0.2492 0.2492
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0095 0.4264 0.5945
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.1184 0.2714
Brugia malayi photoreceptor-specific nuclear receptor 0.0095 0.4264 0.4067
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0095 0.4264 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0 0.5
Loa Loa (eye worm) DR-78 0.0045 0.1492 0.1492
Echinococcus granulosus chromobox protein 1 0.007 0.2884 0.5836
Loa Loa (eye worm) hypothetical protein 0.005 0.1789 0.1789
Echinococcus granulosus nuclear receptor nhr 48 0.0045 0.1492 0.1637
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.005 0.1789 0.2532
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0063 0.2492 0.4654
Brugia malayi hypothetical protein 0.005 0.1789 0.1506
Schistosoma mansoni chromobox protein 0.007 0.2884 0.347
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0095 0.4264 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0333 1
Loa Loa (eye worm) hypothetical protein 0.0198 1 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.4264 0.4264
Schistosoma mansoni RAR-like nuclear receptor 0.0095 0.4264 0.5945
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0095 0.4264 0.4067
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.005 0.1789 0.2532
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.005 0.1789 0.1789
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0045 0.1492 0.1199
Loa Loa (eye worm) hypothetical protein 0.0045 0.1492 0.1492
Loa Loa (eye worm) hypothetical protein 0.0039 0.1184 0.1184
Loa Loa (eye worm) steroid hormone receptor 0.0095 0.4264 0.4264
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1556 0.1087

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 30 % Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 at 10 uM measured every 2 mins by FRET assay relative to control ChEMBL. 23816044

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

1 literature reference was collected for this gene.

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