Detailed information for compound 603170

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.561 | Formula: C29H29F3N4O3
  • H donors: 2 H acceptors: 4 LogP: 2.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.N#Cc1cccc(c1)C(=O)Nc1ccc(cc1)c1cccc(c1)CN1CCCN(CC1)C
  • InChi: 1S/C27H28N4O.C2HF3O2/c1-30-13-4-14-31(16-15-30)20-22-6-3-7-24(18-22)23-9-11-26(12-10-23)29-27(32)25-8-2-5-21(17-25)19-28;3-2(4,5)1(6)7/h2-3,5-12,17-18H,4,13-16,20H2,1H3,(H,29,32);(H,6,7)
  • InChiKey: KBJGKFWMLKTIHD-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
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0397 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Echinococcus granulosus ecdysone induced protein 78C 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Brugia malayi steroid hormone receptor 0.0397 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0397 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0397 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0397 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0013 0.0013
Schistosoma mansoni zinc finger protein 0.0187 0.4348 0.4341
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0397 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.021 0.4953 0.4953
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0397 1 1
Brugia malayi hypothetical protein 0.021 0.4953 0.4947
Loa Loa (eye worm) hypothetical protein 0.021 0.4953 0.4953
Echinococcus multilocularis ecdysone induced protein 78C 0.0397 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0397 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0397 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0187 0.4348 0.4341
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0397 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Onchocerca volvulus 0.0397 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0187 0.4348 0.4341
Echinococcus granulosus Nuclear hormone receptor HR96 0.0187 0.4348 0.4341
Echinococcus multilocularis nuclear receptor nhr 48 0.0187 0.4348 0.4341
Brugia malayi nuclear receptor RXR 0.021 0.4953 0.4947
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0397 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.021 0.4953 0.4947
Loa Loa (eye worm) nuclear receptor NHR-67 0.0187 0.4348 0.4348
Brugia malayi Nuclear hormone receptor-like 1 0.0397 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0397 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0397 1 1
Brugia malayi nuclear receptor NHR-67 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.021 0.4953 0.4953
Echinococcus multilocularis thyroid hormone receptor alpha 0.0397 1 1
Echinococcus granulosus FTZ F1 alpha 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0397 1 1
Schistosoma mansoni thyroid hormone receptor 0.0397 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0397 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0187 0.4348 0.4341
Echinococcus granulosus nuclear receptor nhr 48 0.0187 0.4348 0.4341
Schistosoma mansoni RAR-like nuclear receptor 0.0397 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0187 0.4348 0.4341
Echinococcus granulosus thyroid hormone receptor alpha 0.0187 0.4348 0.4341
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0397 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0187 0.4348 0.4341
Brugia malayi tailless protein 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0397 1 1
Brugia malayi hypothetical protein 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0397 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0187 0.4348 0.4348
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0397 1 1
Schistosoma mansoni nuclear hormone receptor 0.0397 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0397 1 1
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0343 0.8527 1
Schistosoma mansoni nuclear receptor 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Brugia malayi conserved hypotetical protein 0.0187 0.4348 0.4341
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Onchocerca volvulus Protein ultraspiracle homolog 0.0397 1 1
Brugia malayi hypothetical protein 0.0187 0.4348 0.4341
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0187 0.4348 0.4341
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0397 1 1
Giardia lamblia DNA repair protein RAD52 0.0343 0.8527 0.5
Brugia malayi Nuclear hormone receptor E75 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.021 0.4953 0.4953
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0397 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0397 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0397 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0397 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0397 1 1
Brugia malayi nuclear receptor RXR 0.0187 0.4348 0.4341
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0397 1 1
Schistosoma mansoni nuclear hormone receptor 0.0187 0.4348 0.4341
Schistosoma mansoni retinoid-x-receptor (RXR) 0.021 0.4953 0.4947
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0187 0.4348 0.4341
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0397 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Onchocerca volvulus 0.0187 0.4348 0.4341
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.021 0.4953 0.4947
Schistosoma mansoni retinoic acid receptor RXR 0.0397 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0187 0.4348 0.4341
Schistosoma mansoni thyroid hormone receptor 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Onchocerca volvulus Bile acid receptor homolog 0.0397 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0397 1 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0013 0.0013
Brugia malayi Nuclear hormone receptor E75 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0397 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0397 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0397 1 1
Schistosoma mansoni coup transcription factor 0.0397 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0397 1 1
Brugia malayi nuclear receptor NHR-88 0.0397 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0397 1 1
Brugia malayi nuclear hormone receptor 0.0397 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0187 0.4348 0.4341
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.021 0.4953 0.4947
Brugia malayi ecdysone receptor 0.0187 0.4348 0.4341
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0397 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0397 1 1
Schistosoma mansoni nuclear receptor 0.0187 0.4348 0.4341
Brugia malayi nuclear hormone receptor 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.021 0.4953 0.4953
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0397 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.021 0.4953 0.4947
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0026 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.021 0.4953 0.4953
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0187 0.4348 0.4341
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0187 0.4348 0.4341
Loa Loa (eye worm) DR-78 0.0187 0.4348 0.4348
Loa Loa (eye worm) hypothetical protein 0.0187 0.4348 0.4348
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0397 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0187 0.4348 0.4341
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Schistosoma mansoni nuclear hormone receptor 0.0187 0.4348 0.4341
Echinococcus multilocularis FTZ F1 alpha 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0397 1 1
Brugia malayi nuclear receptor NHR-88 0.0187 0.4348 0.4341
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0187 0.4348 0.4348
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0397 1 1
Onchocerca volvulus 0.0187 0.4348 0.4341
Brugia malayi hypothetical protein 0.021 0.4953 0.4947
Brugia malayi Nuclear hormone receptor-like 1 0.021 0.4953 0.4947
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0397 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0397 1 1

Activities

Activity type Activity value Assay description Source Reference
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) = 9.31 % 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) = 12.91 % 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) = 27 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 28.89 % 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) = 96 % 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) = 5.94 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -6 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 27 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 96 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 102 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.14 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.723 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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