Detailed information for compound 598065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.367 | Formula: C21H20Cl2F3N3O5S
  • H donors: 1 H acceptors: 4 LogP: 4.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.COc1ccc2c(c1)S(=O)(=O)N=C(N2C)N1CCCC1c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C19H19Cl2N3O3S.C2HF3O2/c1-23-17-8-6-13(27-2)11-18(17)28(25,26)22-19(23)24-9-3-4-16(24)12-5-7-14(20)15(21)10-12;3-2(4,5)1(6)7/h5-8,10-11,16H,3-4,9H2,1-2H3;(H,6,7)
  • InChiKey: XRHRAJHTBXHECS-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
Brugia malayi hypothetical protein 0.0016 0.0146 0.0146
Echinococcus granulosus lamin dm0 0.0026 0.1001 0.0866
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2964 0.2964
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.086 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0148 0.0148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.8968 0.8968
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0148 0.0148
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1661 0.1661
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0107 0.7619 0.7583
Schistosoma mansoni hypothetical protein 0.0107 0.7619 0.7583
Onchocerca volvulus Huntingtin homolog 0.0123 0.8968 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.086 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.086 0.5
Schistosoma mansoni lamin 0.0026 0.1001 0.0866
Loa Loa (eye worm) hypothetical protein 0.0026 0.0962 0.0962
Brugia malayi RNA binding protein 0.0068 0.4451 0.4451
Entamoeba histolytica hypothetical protein 0.0107 0.7619 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2964 0.2964
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4451 0.4368
Brugia malayi hypothetical protein 0.0123 0.8968 0.8968
Loa Loa (eye worm) hypothetical protein 0.0034 0.1661 0.1661
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.4451 0.4451
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4451 0.4368
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0107 0.7619 0.7583
Loa Loa (eye worm) TAR-binding protein 0.0068 0.4451 0.4451
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.1001 0.1001
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.086 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0107 0.7619 0.7583
Entamoeba histolytica hypothetical protein 0.0107 0.7619 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 1 1
Brugia malayi hypothetical protein 0.0025 0.086 0.086
Schistosoma mansoni intermediate filament proteins 0.0026 0.1001 0.0866
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.1001 0.1001
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0136 1 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.1001 0.1001
Echinococcus granulosus lamin 0.0026 0.1001 0.0866
Echinococcus multilocularis tar DNA binding protein 0.0068 0.4451 0.4368
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4451 0.4368
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.4451 0.4451
Loa Loa (eye worm) hypothetical protein 0.0123 0.8968 0.8968
Entamoeba histolytica hypothetical protein 0.0107 0.7619 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 1 1
Echinococcus granulosus intermediate filament protein 0.0026 0.1001 0.0866
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2964 0.2964
Schistosoma mansoni lamin 0.0026 0.1001 0.0866
Entamoeba histolytica hypothetical protein 0.0107 0.7619 0.5
Echinococcus multilocularis musashi 0.0026 0.1001 0.0866
Schistosoma mansoni hypothetical protein 0.0034 0.1661 0.1535
Echinococcus granulosus tar DNA binding protein 0.0068 0.4451 0.4368
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.086 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4451 0.4368
Loa Loa (eye worm) hypothetical protein 0.005 0.2964 0.2964
Brugia malayi hypothetical protein 0.0107 0.7619 0.7619
Leishmania major hypothetical protein, conserved 0.0025 0.086 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0148 0.0148
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.086 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.4451 0.4368
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 1 1
Brugia malayi intermediate filament protein 0.0026 0.1001 0.1001
Brugia malayi TAR-binding protein 0.0068 0.4451 0.4451
Onchocerca volvulus Huntingtin homolog 0.0123 0.8968 1
Echinococcus multilocularis lamin 0.0026 0.1001 0.0866
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 1 1
Echinococcus multilocularis lamin dm0 0.0026 0.1001 0.0866
Loa Loa (eye worm) hypothetical protein 0.0025 0.086 0.086
Loa Loa (eye worm) hypothetical protein 0.0016 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0026 0.1001 0.1001
Loa Loa (eye worm) RNA binding protein 0.0068 0.4451 0.4451
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.086 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -1.4 % 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) = -1.05 % 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) = -0.89 % 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) = 0 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 0 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 19 % 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) = 89 % 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) = 1.59 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = -2 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 0 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 19 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 89 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 5.89 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 1.27694 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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