Detailed information for compound 598383

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.404 | Formula: C26H25Cl2F3N4O
  • H donors: 3 H acceptors: 3 LogP: 6.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1cc(ccc1Cl)c1nc([nH]c1c1ccncc1)C(CNCc1ccc(cc1)C(F)(F)F)(C)C.Cl
  • InChi: 1S/C26H24ClF3N4O.ClH/c1-25(2,15-32-14-16-3-6-19(7-4-16)26(28,29)30)24-33-22(17-9-11-31-12-10-17)23(34-24)18-5-8-20(27)21(35)13-18;/h3-13,32,35H,14-15H2,1-2H3,(H,33,34);1H
  • InChiKey: FYDQSMXSCSNSRK-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 aldehyde dehydrogenase 0.0062 0.1163 0.3567
Leishmania major cathepsin L-like protease 0.0064 0.1232 0.3332
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0522 0.1392
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0522 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0522 0.4428
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0522 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0522 0.0522
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1163 0.3567
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1163 0.5
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0406 1 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0522 0.1392
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0522 1
Brugia malayi Cathepsin L-like precursor 0.0017 0.0012 0.0012
Brugia malayi Papain family cysteine protease containing protein 0.0017 0.0012 0.0012
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0522 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Echinococcus granulosus lysosomal alpha glucosidase 0.0166 0.3831 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0232 0.1906
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0736 0.1896
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0159 0.3673 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0522 0.1392
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.3831 1
Trypanosoma brucei glucosidase, putative 0.0037 0.0522 0.0843
Brugia malayi Cathepsin L-like precursor 0.0017 0.0012 0.0012
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.1163 0.3014
Brugia malayi hypothetical protein 0.0154 0.3523 0.3523
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.1163 0.3014
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.1163 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1163 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0522 0.1335
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1163 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0522 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.1163 0.3144
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.1232 0.3332
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0736 0.0725
Loa Loa (eye worm) hypothetical protein 0.0154 0.3523 0.3515
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0232 1
Trypanosoma cruzi cruzipain precursor, putative 0.0064 0.1232 0.3332
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0159 0.3673 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0522 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0232 1
Brugia malayi Cathepsin L-like precursor 0.0017 0.0012 0.0012
Schistosoma mansoni alpha-glucosidase 0.0142 0.3239 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.3831 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0736 0.0736
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.1232 0.3332
Brugia malayi Glycosyl hydrolases family 31 protein 0.0166 0.3831 0.3831
Brugia malayi Cathepsin L-like precursor 0.0017 0.0012 0.0012
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0232 0.0599
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0159 0.3673 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0522 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0736 0.1896
Onchocerca volvulus 0.0154 0.3523 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0522 1
Trypanosoma cruzi cysteine peptidase, putative 0.0064 0.1232 0.3332
Leishmania major cathepsin L-like protease 0.0064 0.1232 0.3332
Loa Loa (eye worm) hypothetical protein 0.0025 0.0232 0.022
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Leishmania major malonyl-coa decarboxylase-like protein 0.0159 0.3673 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0736 0.2244
Schistosoma mansoni alpha-glucosidase 0.0142 0.3239 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Schistosoma mansoni alpha glucosidase 0.0037 0.0522 0.1579
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0736 0.1896
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0166 0.3831 0.3824
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0522 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.1163 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0736 0.1896
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0522 0.051
Trypanosoma cruzi major cysteine proteinase, putative 0.0051 0.0878 0.2365
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0736 0.2244
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0736 0.2244
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.0406 1 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0522 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0522 0.1335
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Brugia malayi Cathepsin L-like precursor 0.0017 0.0012 0.0012
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0522 1
Leishmania major cathepsin L-like protease 0.0064 0.1232 0.3332
Brugia malayi Cathepsin L-like precursor 0.0017 0.0012 0.0012
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Brugia malayi hypothetical protein 0.0025 0.0232 0.0232
Onchocerca volvulus 0.0096 0.2038 0.5771
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0059 0.1089 0.294
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0064 0.1232 0.2907
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0232 0.0599
Leishmania major hypothetical protein, conserved 0.0025 0.0232 0.0599

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -0.09 % 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) = 0.02 % 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) = 0.52 % 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) = 42 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 98 % 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) = 7.3 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) = 42 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 98 % 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) = 6.13 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.73393 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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