Detailed information for compound 593348

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.556 | Formula: C30H27F3N4O2
  • H donors: 4 H acceptors: 3 LogP: 3.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.Nc1cccc(c1)CNCc1cccc(c1)c1ccc(cc1)c1nc2c([nH]1)c(C)ccc2
  • InChi: 1S/C28H26N4.C2HF3O2/c1-19-5-2-10-26-27(19)32-28(31-26)23-13-11-22(12-14-23)24-8-3-6-20(15-24)17-30-18-21-7-4-9-25(29)16-21;3-2(4,5)1(6)7/h2-16,30H,17-18,29H2,1H3,(H,31,32);(H,6,7)
  • InChiKey: NRAFYUZRRMHRAR-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) hypothetical protein 0.0022 0.0401 0.0409
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0041 0.085 0.085
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0019 0.0347 0.0275
Trichomonas vaginalis esterase, putative 0.0036 0.073 1
Schistosoma mansoni cpg binding protein 0.003 0.0608 0.0608
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.1625 0.2178
Brugia malayi hypothetical protein 0.0022 0.0401 0.0413
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.1242 1
Onchocerca volvulus 0.0036 0.073 0.7624
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0041 0.085 0.085
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.085 0.106
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0041 0.085 0.106
Brugia malayi beta-lactamase family protein 0.0036 0.073 0.0888
Loa Loa (eye worm) steroid hormone receptor 0.0041 0.085 0.1056
Loa Loa (eye worm) hypothetical protein 0.0022 0.0401 0.0409
Loa Loa (eye worm) hypothetical protein 0.0307 0.7048 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0041 0.085 0.0781
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0022 0.0401 0.0329
Loa Loa (eye worm) hypothetical protein 0.0041 0.085 0.1056
Echinococcus granulosus nuclear receptor nhr 48 0.0019 0.0347 0.0275
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0401 0.0401
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 0.0347 0.0275
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.073 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1625 0.1625
Brugia malayi conserved hypotetical protein 0.0019 0.0347 0.0335
Brugia malayi nuclear receptor NHR-88 0.0041 0.085 0.106
Echinococcus multilocularis nuclear receptor nhr 48 0.0019 0.0347 0.0275
Brugia malayi beta-lactamase 0.0036 0.073 0.0888
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0041 0.085 0.0781
Loa Loa (eye worm) hypothetical protein 0.0022 0.0401 0.0409
Leishmania major hypothetical protein, conserved 0.0036 0.073 0.5
Loa Loa (eye worm) DR-78 0.0019 0.0347 0.0331
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.073 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0041 0.085 0.085
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.073 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.073 0.0661
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0041 0.085 0.0781
Schistosoma mansoni coup transcription factor 0.0041 0.085 0.085
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0041 0.085 1
Onchocerca volvulus 0.0036 0.073 0.7624
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.085 0.106
Onchocerca volvulus 0.0041 0.085 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.085 0.0781
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0122 0.2742 0.2688
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0041 0.085 0.106
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.073 0.0661
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0041 0.085 0.085
Mycobacterium ulcerans lipase LipD 0.0036 0.073 0.5
Brugia malayi beta-lactamase family protein 0.0036 0.073 0.0888
Loa Loa (eye worm) hypothetical protein 0.0041 0.085 0.1056
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Brugia malayi nuclear receptor NHR-88 0.0019 0.0347 0.0335
Brugia malayi nuclear hormone receptor family member odr-7 0.0019 0.0347 0.0335
Loa Loa (eye worm) hypothetical protein 0.0036 0.073 0.0884
Loa Loa (eye worm) hypothetical protein 0.0036 0.073 0.0884
Echinococcus multilocularis thyroid hormone receptor alpha 0.0041 0.085 0.0781
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1625 0.1625
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0122 0.2742 0.2742
Echinococcus multilocularis dnaJ subfamily B 0.0434 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.085 0.0781
Brugia malayi Steroid receptor seven-up type 2 0.0041 0.085 0.106
Loa Loa (eye worm) hypothetical protein 0.0036 0.073 0.0884
Schistosoma mansoni nuclear hormone receptor 0.0041 0.085 0.085
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.073 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.073 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.085 0.1056
Brugia malayi hypothetical protein 0.0022 0.0401 0.0413
Schistosoma mansoni cpg binding protein 0.0032 0.0648 0.0648
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0041 0.085 0.1056
Brugia malayi ecdysteroid receptor 0.0041 0.085 0.106
Echinococcus granulosus thyroid hormone receptor alpha 0.0019 0.0347 0.0275
Loa Loa (eye worm) hypothetical protein 0.0307 0.7048 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0041 0.085 0.106
Loa Loa (eye worm) RNA binding protein 0.0074 0.1625 0.2175
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0019 0.0347 0.0275
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0019 0.0347 0.0347
Brugia malayi nuclear receptor RXR 0.0019 0.0347 0.0335
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0022 0.0401 0.0329
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Onchocerca volvulus Protein ultraspiracle homolog 0.0041 0.085 1
Brugia malayi CXXC zinc finger family protein 0.003 0.0608 0.0711
Loa Loa (eye worm) hypothetical protein 0.0041 0.085 0.1056
Brugia malayi TAR-binding protein 0.0074 0.1625 0.2178
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0401 0.0413
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.073 0.073
Loa Loa (eye worm) TAR-binding protein 0.0074 0.1625 0.2175
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0608 0.0707
Brugia malayi Nuclear hormone receptor-like 1 0.0041 0.085 0.106
Echinococcus granulosus cpg binding protein 0.0032 0.0648 0.0578
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0041 0.085 0.0781
Echinococcus multilocularis tar DNA binding protein 0.0074 0.1625 0.1562
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Mycobacterium ulcerans beta-lactamase 0.0036 0.073 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0041 0.085 0.106
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0041 0.085 0.106
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0401 0.0413
Echinococcus multilocularis muscleblind protein 0.0307 0.7048 0.7026
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0041 0.085 0.106
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.085 0.0781
Schistosoma mansoni nuclear receptor nhr-48 0.0019 0.0347 0.0347
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0019 0.0347 0.0335
Echinococcus multilocularis FTZ F1 alpha 0.0122 0.2742 0.2688
Brugia malayi Nuclear hormone receptor E75 0.0019 0.0347 0.0335
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Brugia malayi ecdysone receptor 0.0019 0.0347 0.0335
Echinococcus granulosus FTZ F1 alpha 0.0423 0.976 0.9758
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1625 0.1625
Brugia malayi orphan nuclear receptor NR2E1 0.0019 0.0347 0.0335
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.1625 0.2175
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0122 0.2742 0.3789
Echinococcus granulosus tar DNA binding protein 0.0074 0.1625 0.1562
Plasmodium vivax hypothetical protein, conserved 0.0036 0.073 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0041 0.085 0.1056
Schistosoma mansoni steroid hormone receptor ad4bp 0.0041 0.085 0.085
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.073 0.0888
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.073 0.073
Echinococcus granulosus ecdysone induced protein 78C 0.0041 0.085 0.0781
Loa Loa (eye worm) hypothetical protein 0.0122 0.2742 0.3787
Loa Loa (eye worm) hypothetical protein 0.0041 0.085 0.1056
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0041 0.085 0.106
Schistosoma mansoni thyroid hormone receptor 0.0041 0.085 0.085
Loa Loa (eye worm) hypothetical protein 0.0036 0.073 0.0884
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.073 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.073 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0019 0.0347 0.0275
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Brugia malayi tailless protein 0.0019 0.0347 0.0335
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0122 0.2742 0.2688
Loa Loa (eye worm) hypothetical protein 0.0036 0.073 0.0884
Brugia malayi hypothetical protein 0.0019 0.0347 0.0335
Schistosoma mansoni cpg binding protein 0.0032 0.0648 0.0648
Onchocerca volvulus Bile acid receptor homolog 0.0041 0.085 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.073 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0041 0.085 0.0781
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0019 0.0347 0.0275
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0041 0.085 0.1056
Schistosoma mansoni nuclear receptor 0.0019 0.0347 0.0347
Brugia malayi nuclear receptor RXR 0.0022 0.0401 0.0413
Mycobacterium leprae Probable lipase LipE 0.0036 0.073 0.5
Schistosoma mansoni nuclear receptor 0.0019 0.0347 0.0347
Schistosoma mansoni hypothetical protein 0.0434 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.073 0.0884
Echinococcus multilocularis muscleblind protein 1 0.0307 0.7048 0.7026
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0041 0.085 0.1056
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0019 0.0347 0.0275
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0041 0.085 0.085
Onchocerca volvulus 0.003 0.0608 0.5182
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1625 0.1625
Loa Loa (eye worm) beta-lactamase 0.0036 0.073 0.0884
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0041 0.085 0.1056
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0019 0.0347 0.0347
Loa Loa (eye worm) hypothetical protein 0.0022 0.0401 0.0409
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0041 0.085 0.106
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0041 0.085 0.0781
Brugia malayi Nuclear hormone receptor E75 0.0019 0.0347 0.0335
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0041 0.085 0.0781
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0122 0.2742 0.3789
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0041 0.085 0.0781
Schistosoma mansoni zinc finger protein 0.0019 0.0347 0.0347
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.073 1
Brugia malayi nuclear receptor NHR-67 0.0019 0.0347 0.0335
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0041 0.085 0.106
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1625 0.1625
Brugia malayi hypothetical protein 0.0019 0.0347 0.0335
Brugia malayi Muscleblind-like protein 0.0307 0.7048 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.085 0.1056
Loa Loa (eye worm) hypothetical protein 0.0022 0.0401 0.0409
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0022 0.0401 0.0401
Echinococcus granulosus Nuclear hormone receptor HR96 0.0019 0.0347 0.0275
Echinococcus granulosus muscleblind protein 0.0307 0.7048 0.7026
Schistosoma mansoni thyroid hormone receptor 0.0041 0.085 0.085
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1403 0.1403
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0019 0.0347 0.0331
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0041 0.085 0.1056
Mycobacterium ulcerans hypothetical protein 0.0036 0.073 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Loa Loa (eye worm) hypothetical protein 0.0041 0.085 0.1056
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.073 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0118 0.0044
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0041 0.085 0.1056
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0041 0.085 0.085
Loa Loa (eye worm) nuclear receptor NHR-67 0.0019 0.0347 0.0331
Echinococcus multilocularis cpg binding protein 0.0032 0.0648 0.0578
Brugia malayi nuclear hormone receptor 0.0019 0.0347 0.0335
Loa Loa (eye worm) nuclear hormone receptor 0.0019 0.0347 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0041 0.085 0.106
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0118 0.0044
Brugia malayi steroid hormone receptor 0.0041 0.085 0.106
Schistosoma mansoni nuclear hormone receptor 0.0019 0.0347 0.0347
Brugia malayi nuclear hormone receptor 0.0041 0.085 0.106
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0041 0.085 0.0781
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.073 0.0884
Brugia malayi RNA binding protein 0.0074 0.1625 0.2178
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0022 0.0401 0.0409
Mycobacterium leprae conserved hypothetical protein 0.0036 0.073 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 0.0347 0.0275
Echinococcus granulosus Nuclear hormone receptor HR96 0.0019 0.0347 0.0275
Schistosoma mansoni hypothetical protein 0.0081 0.1791 0.1791
Loa Loa (eye worm) hypothetical protein 0.0019 0.0347 0.0331
Schistosoma mansoni nuclear hormone receptor 0.0019 0.0347 0.0347
Schistosoma mansoni retinoic acid receptor RXR 0.0041 0.085 0.085
Onchocerca volvulus 0.0036 0.073 0.7624
Brugia malayi nuclear hormone receptor family member nhr-6 0.0019 0.0347 0.0335
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.5214 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -1.02 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 0 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 2.16 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 2.44 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 87 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 100 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 6.67 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -4 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 87 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 101 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.41 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.39018 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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