Detailed information for compound 603717

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.462 | Formula: C25H24F4N2O5
  • H donors: 2 H acceptors: 3 LogP: 2.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.Fc1ccc(cc1)CN1CCC(C1)Oc1ccc(cc1C)NC(=O)c1ccco1
  • InChi: 1S/C23H23FN2O3.C2HF3O2/c1-16-13-19(25-23(27)22-3-2-12-28-22)8-9-21(16)29-20-10-11-26(15-20)14-17-4-6-18(24)7-5-17;3-2(4,5)1(6)7/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,25,27);(H,6,7)
  • InChiKey: CNAZWDTZXDCQOZ-UHFFFAOYSA-N  

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
Toxoplasma gondii manganese resistance 1 protein, putative 0.0121 0.0222 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0051 0.0268
Echinococcus multilocularis sodium calcium exchanger 0.4781 1 1
Schistosoma mansoni lamin 0.0028 0.0027 0.0022
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.0252 0.0252
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0121 0.0222 0.0217
Brugia malayi TAR-binding protein 0.0066 0.0106 0.0267
Toxoplasma gondii ABC1 family protein 0.004 0.0051 0.2145
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Leishmania major hypothetical protein, conserved 0.004 0.0051 0.3811
Schistosoma mansoni na/ca exchanger 0.0121 0.0222 0.0217
Brugia malayi Pre-SET motif family protein 0.0065 0.0105 0.0264
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0051 0.3811
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.0279 0.0274
Brugia malayi Cathepsin L-like precursor 0.0017 0.0005 0.0013
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.0252 0.0252
Brugia malayi Cathepsin L-like precursor 0.0017 0.0005 0.0013
Trypanosoma brucei PAB1-binding protein , putative 0.0076 0.0127 1
Echinococcus granulosus tar DNA binding protein 0.0066 0.0106 0.0101
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0107 0.8393
Loa Loa (eye worm) hypothetical protein 0.0027 0.0026 0.0026
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0058 0.0091 0.3967
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Loa Loa (eye worm) hypothetical protein 0.004 0.0051 0.0051
Loa Loa (eye worm) hypothetical protein 0.004 0.0051 0.0051
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0121 0.0222 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0051 0.0268
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0017 0.0005 0.0005
Onchocerca volvulus 0.004 0.0051 0.0443
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.0279 0.0274
Onchocerca volvulus 0.0517 0.1054 1
Loa Loa (eye worm) solute carrier family 8 0.4781 1 1
Onchocerca volvulus 0.0028 0.0027 0.0212
Treponema pallidum hypothetical protein 0.0121 0.0222 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0051 0.0268
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0058 0.0091 0.7048
Onchocerca volvulus 0.004 0.0051 0.0443
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0121 0.0222 0.0217
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0065 0.0105 0.4627
Echinococcus granulosus lamin dm0 0.0028 0.0027 0.0022
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0065 0.0105 0.01
Trichomonas vaginalis conserved hypothetical protein 0.0121 0.0222 0.1251
Brugia malayi Papain family cysteine protease containing protein 0.0017 0.0005 0.0013
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.004 0.0035
Schistosoma mansoni hypothetical protein 0.0034 0.004 0.0035
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0121 0.0222 0.0217
Plasmodium falciparum cation/H+ antiporter 0.0121 0.0222 1
Brugia malayi intermediate filament protein 0.0028 0.0027 0.0068
Loa Loa (eye worm) hypothetical protein 0.1912 0.3981 0.3981
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0058 0.0091 0.7048
Loa Loa (eye worm) hypothetical protein 0.004 0.0051 0.0051
Echinococcus multilocularis lamin 0.0028 0.0027 0.0022
Loa Loa (eye worm) RNA binding protein 0.0066 0.0106 0.0106
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0106 0.0267
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.006 0.0095 0.7406
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0065 0.0105 0.01
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0051 0.3811
Schistosoma mansoni intermediate filament proteins 0.0028 0.0027 0.0022
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0121 0.0222 0.0217
Brugia malayi RNA binding protein 0.0066 0.0106 0.0267
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.0279 0.0274
Echinococcus multilocularis lamin dm0 0.0028 0.0027 0.0022
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0106 0.0106
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0017 0.0005 0.0005
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0106 0.0101
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0121 0.0222 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0052 0.0078 0.5957
Loa Loa (eye worm) hypothetical protein 0.0121 0.0222 0.0222
Onchocerca volvulus 0.0314 0.0628 0.5944
Leishmania major hypothetical protein, conserved 0.0076 0.0127 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0106 0.0101
Loa Loa (eye worm) ctsf protein 0.0017 0.0005 0.0005
Brugia malayi hypothetical protein 0.0076 0.0127 0.0319
Leishmania major cathepsin L-like protease 0.0066 0.0107 0.8393
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0065 0.0105 0.01
Schistosoma mansoni cellular tumor antigen P53 0.0314 0.0628 0.0624
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Brugia malayi MH2 domain containing protein 0.0135 0.0252 0.0632
Trypanosoma cruzi cruzipain precursor, putative 0.0066 0.0107 0.8393
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0058 0.0091 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0063 0.01 0.0095
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0065 0.0105 0.01
Trichomonas vaginalis conserved hypothetical protein 0.0121 0.0222 0.1251
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0121 0.0222 0.0557
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0107 0.8393
Plasmodium vivax cation/H+ antiporter, putative 0.0121 0.0222 1
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0121 0.0222 0.0222
Brugia malayi Cathepsin L-like precursor 0.0017 0.0005 0.0013
Onchocerca volvulus 0.004 0.0051 0.0443
Onchocerca volvulus 0.0028 0.0027 0.0212
Brugia malayi beta-lactamase family protein 0.004 0.0051 0.0129
Brugia malayi Pre-SET motif family protein 0.0454 0.0922 0.2315
Echinococcus multilocularis tumor protein p63 0.2148 0.4475 0.4473
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0051 0.0047
Toxoplasma gondii exonuclease III APE 0.0058 0.0091 0.3967
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Loa Loa (eye worm) cysteine protease 0.0017 0.0005 0.0005
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.0127 0.5629
Trichomonas vaginalis esterase, putative 0.004 0.0051 0.0268
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0106 0.0101
Loa Loa (eye worm) hypothetical protein 0.0121 0.0222 0.0222
Trichomonas vaginalis ap endonuclease, putative 0.0058 0.0091 0.0496
Schistosoma mansoni lamin 0.0028 0.0027 0.0022
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0027 0.0027
Trichomonas vaginalis set domain proteins, putative 0.0517 0.1054 0.6051
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0051 0.0268
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0058 0.0091 0.0086
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0843 0.1738 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0148 0.0279 0.0274
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0106 0.0101
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0027 0.0068
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.0127 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0222 0.0222
Loa Loa (eye worm) hypothetical protein 0.0065 0.0105 0.0105
Brugia malayi Cathepsin L-like precursor 0.0017 0.0005 0.0013
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0454 0.0922 0.0922
Echinococcus granulosus lamin 0.0028 0.0027 0.0022
Schistosoma mansoni ap endonuclease 0.0058 0.0091 0.0086
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0106 0.0101
Loa Loa (eye worm) hypothetical protein 0.004 0.0051 0.0051
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0148 0.0279 0.0279
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0253 0.0498 1
Brugia malayi hypothetical protein 0.0049 0.0071 0.0178
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0121 0.0222 0.2067
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0843 0.1738 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0058 0.0091 0.0086
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0058 0.0091 0.3967
Loa Loa (eye worm) hypothetical protein 0.0028 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.004 0.0051 0.0051
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.004 0.0035
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0058 0.0091 0.0884
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Leishmania major cathepsin L-like protease 0.0066 0.0107 0.8393
Onchocerca volvulus 0.0065 0.0105 0.0956
Plasmodium vivax SET domain protein, putative 0.0065 0.0105 0.4627
Brugia malayi beta-lactamase family protein 0.004 0.0051 0.0129
Echinococcus granulosus intermediate filament protein 0.0028 0.0027 0.0022
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0106 0.0101
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0051 0.0268
Brugia malayi Cathepsin L-like precursor 0.0017 0.0005 0.0013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0148 0.0279 0.0274
Schistosoma mansoni sodium/calcium exchanger 0.4781 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.0127 0.5629
Plasmodium vivax hypothetical protein, conserved 0.004 0.0051 0.2145
Echinococcus multilocularis musashi 0.0028 0.0027 0.0022
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0121 0.0222 0.0217
Echinococcus granulosus tumor protein p63 0.2148 0.4475 0.4473
Echinococcus granulosus histone lysine methyltransferase setb 0.0065 0.0105 0.01
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0121 0.0222 0.381
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0058 0.0091 0.0091
Brugia malayi Sodium/calcium exchanger protein 0.1912 0.3981 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Loa Loa (eye worm) fibroinase 0.0017 0.0005 0.0005
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0065 0.0105 0.01
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0058 0.0091 1
Plasmodium vivax ataxin-2 like protein, putative 0.0076 0.0127 0.5629
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0051 0.0129
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0058 0.0091 0.5
Loa Loa (eye worm) beta-lactamase 0.004 0.0051 0.0051
Brugia malayi exodeoxyribonuclease III family protein 0.0058 0.0091 0.0229
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0058 0.0091 0.7048
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.0127 1
Brugia malayi beta-lactamase 0.004 0.0051 0.0129
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0051 0.0047
Loa Loa (eye worm) hypothetical protein 0.004 0.0051 0.0051
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0051 0.0047
Schistosoma mansoni ap endonuclease 0.0058 0.0091 0.0086
Trichomonas vaginalis ap endonuclease, putative 0.0058 0.0091 0.0496
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0121 0.0222 0.0217
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0051 0.0047
Loa Loa (eye worm) hypothetical protein 0.0076 0.0127 0.0127
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0058 0.0091 0.3967
Loa Loa (eye worm) hypothetical protein 0.0017 0.0005 0.0005
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0066 0.0107 0.7403
Toxoplasma gondii LsmAD domain-containing protein 0.0076 0.0127 0.5629
Brugia malayi Cathepsin L-like precursor 0.0017 0.0005 0.0013
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0121 0.0222 0.0557
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0148 0.0279 0.0274
Trypanosoma cruzi cysteine peptidase, putative 0.0066 0.0107 0.8393
Loa Loa (eye worm) hypothetical protein 0.0314 0.0628 0.0628
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0051 0.0051
Trichomonas vaginalis conserved hypothetical protein 0.0121 0.0222 0.1251
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0106 0.0106
Leishmania major cathepsin L-like protease 0.0066 0.0107 0.8393
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0065 0.0105 0.01
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0148 0.0279 0.07
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0148 0.0279 0.0274
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0121 0.0222 0.0217
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0058 0.0091 0.523

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 0.1 % 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) = 0.21 % 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) = 0.41 % 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 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 5 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 92 % 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) = 96 % 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) = 1.64 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 5 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 5 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 92 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 96 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.19 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.6441 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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