Detailed information for compound 592010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.834 | Formula: C22H17ClF5N3O3
  • H donors: 2 H acceptors: 4 LogP: 5.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.Fc1ccc(c(c1)F)C(=O)NC1CCN(C1)c1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C20H16ClF2N3O.C2HF3O2/c21-12-1-3-16-18(9-12)24-7-5-19(16)26-8-6-14(11-26)25-20(27)15-4-2-13(22)10-17(15)23;3-2(4,5)1(6)7/h1-5,7,9-10,14H,6,8,11H2,(H,25,27);(H,6,7)
  • InChiKey: XCUAGPXLGXJNMS-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 0.0085 0.4751 0.5084
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2041 0.2665
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0125 0.7656 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.9345 1
Brugia malayi Bromodomain containing protein 0.008 0.4378 0.4378
Schistosoma mansoni methyl-cpg binding protein mbd 0.0036 0.1123 0.1368
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0125 0.7656 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0047 0.1964 0.2394
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.1123 0.1466
Brugia malayi PHD-finger family protein 0.0052 0.2327 0.2327
Schistosoma mansoni hypothetical protein 0.0032 0.0854 0.1041
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.1123 0.1368
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.1123 0.1368
Echinococcus granulosus methyl CpG binding domain protein 2 0.0036 0.1123 0.1466
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2041 0.2665
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0075 0.4015 0.5244
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Leishmania major hypothetical protein, conserved 0.0028 0.0561 0.6568
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0 0.5
Brugia malayi hypothetical protein 0.0028 0.0561 0.0561
Trypanosoma cruzi ISWI complex protein 0.0032 0.0854 1
Schistosoma mansoni zinc finger protein 0.0032 0.0854 0.1041
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0075 0.4015 0.5244
Trichomonas vaginalis ap endonuclease, putative 0.002 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2041 0.2041
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0561 0.6568
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2041 0.2184
Loa Loa (eye worm) hypothetical protein 0.0089 0.5044 0.5397
Leishmania major hypothetical protein, conserved 0.0032 0.0854 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2041 0.2665
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0561 0.6568
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0561 1
Echinococcus multilocularis zinc finger protein 0.0041 0.1509 0.1971
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0561 1
Trypanosoma cruzi ISWI complex protein 0.0032 0.0854 1
Schistosoma mansoni hypothetical protein 0.0043 0.1671 0.2037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2041 0.2487
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2041 0.2487
Loa Loa (eye worm) bromodomain containing protein 0.0037 0.1217 0.1302
Loa Loa (eye worm) PHD-finger family protein 0.0043 0.1671 0.1788
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.1123 0.1466
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0561 0.6568
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0561 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2041 0.2665
Schistosoma mansoni zinc finger protein 0.0041 0.1509 0.184
Schistosoma mansoni bromodomain containing protein 0.0132 0.8205 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0561 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1123 0.1201
Trypanosoma brucei ISWI complex protein 0.0032 0.0854 1
Loa Loa (eye worm) hypothetical protein 0.008 0.4388 0.4696
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0561 0.06
Echinococcus granulosus fetal alzheimer antigen falz 0.0047 0.1964 0.2565
Schistosoma mansoni methyl-cpg binding protein mbd 0.0036 0.1123 0.1368
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0047 0.1964 0.2565
Echinococcus granulosus zinc finger protein 0.0041 0.1509 0.1971
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2041 0.2487
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0036 0.1123 0.1466

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 1.51 % 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) = 2 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 2.89 % 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) = 5.62 % 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) = 31 % 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 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) = 1.54 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 2 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 31 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.43 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.37245 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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