Detailed information for compound 595601

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.563 | Formula: C26H26F3N3O3S
  • H donors: 3 H acceptors: 4 LogP: 3.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.OC1CCCN(C1)Cc1ccc(cc1)c1ccc(s1)c1nc2c([nH]1)c(C)ccc2
  • InChi: 1S/C24H25N3OS.C2HF3O2/c1-16-4-2-6-20-23(16)26-24(25-20)22-12-11-21(29-22)18-9-7-17(8-10-18)14-27-13-3-5-19(28)15-27;3-2(4,5)1(6)7/h2,4,6-12,19,28H,3,5,13-15H2,1H3,(H,25,26);(H,6,7)
  • InChiKey: WRIYSFPDHMLSPR-UHFFFAOYSA-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

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
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0006 0.0055 0.0077
Loa Loa (eye worm) isocitrate dehydrogenase 0.0011 0.0202 0.0286
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Schistosoma mansoni dihydrofolate reductase 0.0093 0.28 0.3964
Brugia malayi Isocitrate dehydrogenase 0.0011 0.0202 0.0286
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0322 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0109 0.329 0.4499
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Schistosoma mansoni regulator of G protein signaling 0.0006 0.0055 0.0077
Onchocerca volvulus 0.0229 0.7064 1
Echinococcus multilocularis segment polarity protein dishevelled 0.0006 0.0055 0.0077
Echinococcus granulosus thymidylate synthase 0.0229 0.7064 1
Brugia malayi N-terminal motif family protein 0.0123 0.3722 0.5269
Loa Loa (eye worm) DIX domain-containing protein 0.0006 0.0055 0.0077
Brugia malayi hypothetical protein 0.0006 0.0055 0.0077
Echinococcus granulosus regulator of G protein signaling 7 0.0006 0.0055 0.0077
Echinococcus granulosus segment polarity protein dishevelled 0.0006 0.0055 0.0077
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0229 0.7064 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0011 0.0202 0.0286
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.0202 0.0286
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0006 0.0055 0.0077
Echinococcus granulosus regulator of G protein signaling 7 0.0006 0.0055 0.0077
Loa Loa (eye worm) hypothetical protein 0.0006 0.0055 0.0077
Brugia malayi DIX domain containing protein 0.0006 0.0055 0.0077
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Onchocerca volvulus 0.0006 0.0055 0.0077
Loa Loa (eye worm) dihydrofolate reductase 0.0093 0.28 0.3964
Loa Loa (eye worm) thymidylate synthase 0.0229 0.7064 1
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0006 0.0055 0.0077
Echinococcus multilocularis segment polarity protein dishevelled 0.0006 0.0055 0.0077
Loa Loa (eye worm) hypothetical protein 0.0006 0.0055 0.0077
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0322 1 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0006 0.0055 0.0077
Toxoplasma gondii isocitrate dehydrogenase 0.0011 0.0202 0.0149
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0006 0.0055 0.0077
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0093 0.28 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0229 0.7064 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.0202 0.0286
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0006 0.0055 0.0077
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0006 0.0055 0.0077
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0011 0.0202 0.0202
Brugia malayi hypothetical protein 0.0006 0.0055 0.0077
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0322 1 1
Brugia malayi thymidylate synthase 0.0229 0.7064 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0322 1 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0006 0.0055 0.0077
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0011 0.0202 0.0286
Schistosoma mansoni dep domain containing protein 0.0006 0.0055 0.0077
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0109 0.329 0.329
Brugia malayi isocitrate dehydrogenase 0.0011 0.0202 0.0286
Echinococcus multilocularis isocitrate dehydrogenase 0.0011 0.0202 0.0286
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0123 0.3722 0.5269
Echinococcus multilocularis thymidylate synthase 0.0229 0.7064 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Schistosoma mansoni dishevelled 0.0006 0.0055 0.0077
Toxoplasma gondii isocitrate dehydrogenase 0.0011 0.0202 0.0149
Mycobacterium ulcerans thymidylate synthase 0.0229 0.7064 1
Echinococcus granulosus dihydrofolate reductase 0.0093 0.28 0.3964
Brugia malayi dihydrofolate reductase family protein 0.0093 0.28 0.3964
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0011 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0123 0.3722 0.5269
Echinococcus granulosus segment polarity protein dishevelled 0.0006 0.0055 0.0077
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.329 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0055 0.0077
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0004 0 0.5
Brugia malayi hypothetical protein 0.0109 0.329 0.4657
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0093 0.28 0.3786
Brugia malayi regulator of G-protein signaling egl-10 0.0006 0.0055 0.0077
Brugia malayi Dihydrofolate reductase 0.0093 0.28 0.3964
Schistosoma mansoni dishevelled 0.0006 0.0055 0.0077
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0322 1 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0006 0.0055 0.0077
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0011 0.0202 0.0286
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.0202 0.0286
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0229 0.7064 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0006 0.0055 0.0077
Echinococcus multilocularis dihydrofolate reductase 0.0093 0.28 0.3964

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) = 3.86 % 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) = 6.59 % 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) = 7.2 % 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) = 29 % 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) = 38 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. 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) = 2.82 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -1 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 29 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 38 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 101 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.08 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.83 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.