Detailed information for compound 916057

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 581.589 | Formula: C29H30F3N7O3
  • H donors: 3 H acceptors: 5 LogP: 3.78 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@@H](CNc1nccc(n1)n1ccnc1Cc1cccc(c1)NC(=O)c1ccc(c(c1)C(F)(F)F)N1CCOCC1)O
  • InChi: 1S/C29H30F3N7O3/c1-19(40)18-35-28-34-8-7-25(37-28)39-10-9-33-26(39)16-20-3-2-4-22(15-20)36-27(41)21-5-6-24(23(17-21)29(30,31)32)38-11-13-42-14-12-38/h2-10,15,17,19,40H,11-14,16,18H2,1H3,(H,36,41)(H,34,35,37)/t19-/m0/s1
  • InChiKey: GUYYXXVMTRJERW-IBGZPJMESA-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
Schistosoma mansoni DNA topoisomerase type I 0.0364 0.5208 0.5208
Schistosoma mansoni DNA topoisomerase type I 0.0364 0.5208 0.5208
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0045 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0035 0.014 0.0269
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.014 0.0269
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0497 0.0497
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0272 0.3792 0.3792
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0045 0.029 0.0402
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.014 0.0231
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.002 0.0039
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0266 0.37 0.37
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0045 0.029 0.029
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0569 0.8369 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.014 0.0231
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0365 0.0365
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0552 0.0552
Plasmodium falciparum topoisomerase I 0.0364 0.5208 1
Brugia malayi MAP kinase sur-1 0.005 0.0365 0.0701
Chlamydia trachomatis DNA gyrase subunit B 0.0159 0.2043 1
Echinococcus multilocularis geminin 0.0166 0.2152 0.2152
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0569 0.8369 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0176 0.0337
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0184 0.2432 1
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0135 0.0297
Plasmodium falciparum DNA topoisomerase 2 0.0272 0.3792 0.6994
Echinococcus multilocularis acetylcholinesterase 0.0266 0.37 0.37
Leishmania major DNA topoisomerase IB, large subunit 0.0364 0.5208 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0569 0.8369 1
Echinococcus multilocularis acetylcholinesterase 0.0266 0.37 0.37
Loa Loa (eye worm) hypothetical protein 0.0045 0.029 0.0558
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0139 0.0139
Echinococcus granulosus acetylcholinesterase 0.0266 0.37 0.37
Chlamydia trachomatis DNA gyrase subunit B 0.0125 0.153 0.7481
Loa Loa (eye worm) hypothetical protein 0.0045 0.029 0.0558
Leishmania major hypothetical protein, conserved 0.0035 0.014 0.0231
Brugia malayi Carboxylesterase family protein 0.0266 0.37 0.7104
Schistosoma mansoni microtubule-associated protein tau 0.0675 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.014 0.0269
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0365 0.0365
Brugia malayi DNA topoisomerase I 0.0364 0.5208 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.024 0.0461
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0552 0.0552
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0333
Loa Loa (eye worm) hypothetical protein 0.0045 0.029 0.0558
Loa Loa (eye worm) hypothetical protein 0.0035 0.014 0.0269
Plasmodium vivax DNA topoisomerase II, putative 0.0272 0.3792 0.7207
Giardia lamblia DNA topoisomerase II 0.0258 0.3574 0.4009
Loa Loa (eye worm) hypothetical protein 0.0045 0.029 0.0558
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0159 0.2043 0.5086
Loa Loa (eye worm) hypothetical protein 0.0111 0.1304 0.2503
Toxoplasma gondii DNA topoisomerase I, putative 0.0364 0.5208 1
Loa Loa (eye worm) carboxylesterase 0.0045 0.029 0.0558
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.014 0.031
Schistosoma mansoni hypothetical protein 0.0166 0.2152 0.2152
Brugia malayi RNA binding protein 0.0062 0.0552 0.106
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0135 0.0259
Brugia malayi PAS domain containing protein 0.0047 0.0324 0.0622
Onchocerca volvulus 0.0045 0.029 0.1194
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.014 0.031
Schistosoma mansoni bromodomain containing protein 0.0062 0.0551 0.0551
Brugia malayi Carboxylesterase family protein 0.0045 0.029 0.0558
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0365 0.0665
Brugia malayi hypothetical protein 0.0158 0.2035 0.3908
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0045 0.029 0.0183
Leishmania major DNA topoisomerase ii 0.0258 0.3566 0.6835
Plasmodium vivax DNA gyrase subunit A, putative 0.0059 0.0499 0.0709
Schistosoma mansoni gliotactin 0.0045 0.029 0.029
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0278 0.3882 1
Brugia malayi beta-lactamase 0.0035 0.014 0.0269
Loa Loa (eye worm) hypothetical protein 0.0069 0.0663 0.1274
Mycobacterium ulcerans DNA gyrase subunit B 0.0159 0.2043 0.5239
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0272 0.3792 0.7282
Onchocerca volvulus 0.0045 0.029 0.1194
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0365 0.0365
Brugia malayi Carboxylesterase family protein 0.0266 0.37 0.7104
Echinococcus granulosus para nitrobenzyl esterase 0.0045 0.029 0.029
Onchocerca volvulus 0.0035 0.014 0.0575
Echinococcus granulosus carboxylesterase 5A 0.0266 0.37 0.37
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0552 0.0552
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0159 0.2043 0.3756
Onchocerca volvulus 0.0045 0.029 0.1194
Entamoeba histolytica DNA topoisomerase II, putative 0.0272 0.3792 0.3714
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0258 0.3566 0.6835
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0552 0.106
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0258 0.3566 0.6835
Schistosoma mansoni DNA topoisomerase II 0.0272 0.3792 0.3792
Loa Loa (eye worm) CYP4Cod1 0.0027 0.002 0.0039
Echinococcus granulosus tar DNA binding protein 0.0062 0.0552 0.0552
Echinococcus granulosus geminin 0.0166 0.2152 0.2152
Plasmodium vivax DNA gyrase subunit B, putative 0.0159 0.2043 0.3756
Brugia malayi hypoxia-induced factor 1 0.0146 0.1846 0.3545
Mycobacterium ulcerans hypothetical protein 0.0035 0.014 0.031
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0569 0.8369 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0569 0.8369 1
Loa Loa (eye worm) TOPoisomerase family member 0.0272 0.3792 0.7282
Loa Loa (eye worm) acetylcholinesterase 1 0.0266 0.37 0.7104
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.014 0.014
Trypanosoma brucei protein kinase, putative 0.005 0.0365 0.0665
Onchocerca volvulus 0.0045 0.029 0.1194
Mycobacterium tuberculosis Carboxylesterase LipT 0.0045 0.029 0.0402
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0306 0.4306 0.8262
Brugia malayi Bromodomain containing protein 0.0073 0.0728 0.1397
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0569 0.8369 1
Brugia malayi Carboxylesterase family protein 0.0045 0.029 0.0558
Loa Loa (eye worm) hypothetical protein 0.0035 0.014 0.0269
Loa Loa (eye worm) hypothetical protein 0.004 0.0211 0.0406
Loa Loa (eye worm) beta-lactamase 0.0035 0.014 0.0269
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0159 0.2043 0.1962
Brugia malayi TAR-binding protein 0.0062 0.0552 0.106
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.014 0.0269
Onchocerca volvulus 0.0035 0.014 0.0575
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0278 0.3882 1
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0364 0.5208 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0569 0.8369 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0569 0.8369 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0045 0.029 0.0699
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0306 0.4306 0.8262
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0365 0.0701
Toxoplasma gondii DNA topoisomerase 2, putative 0.0272 0.3792 0.7207
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.014 0.014
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0365 0.0274
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0365 0.0665
Loa Loa (eye worm) carboxylesterase 0.0045 0.029 0.0558
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0365 0.0665
Giardia lamblia DNA repair protein RAD52 0.034 0.4838 0.5588
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0159 0.2043 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0258 0.3566 0.6835
Plasmodium falciparum DNA gyrase subunit B 0.0159 0.2043 0.3279
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0365 0.0274
Loa Loa (eye worm) carboxylesterase 0.0266 0.37 0.7104
Loa Loa (eye worm) DNA topoisomerase I 0.0364 0.5208 1
Brugia malayi Carboxylesterase family protein 0.0045 0.029 0.0558
Echinococcus granulosus BC026374 protein S09 family 0.0045 0.029 0.029
Schistosoma mansoni neuroligin 3 (S09 family) 0.0045 0.029 0.029
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0045 0.029 0.029
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0272 0.3792 0.7282
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0333
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0184 0.2432 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0569 0.8369 1
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0365 0.0365
Schistosoma mansoni BC026374 protein (S09 family) 0.0045 0.029 0.029
Echinococcus multilocularis BC026374 protein (S09 family) 0.0045 0.029 0.029
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0045 0.029 0.029
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.3065 0.7815
Loa Loa (eye worm) hypothetical protein 0.0045 0.029 0.0558
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0071 0.0687 0.1463
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0552 0.0552
Echinococcus granulosus acetylcholinesterase 0.0266 0.37 0.37
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.034 0.4838 0.515
Giardia lamblia Fructose-bisphosphate aldolase 0.0569 0.8369 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0045 0.029 0.0402
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0552 0.0552
Schistosoma mansoni hypothetical protein 0.0166 0.2152 0.2152
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.014 0.014
Onchocerca volvulus 0.0035 0.0135 0.0555
Schistosoma mansoni DNA topoisomerase type I 0.0364 0.5208 0.5208
Echinococcus multilocularis para nitrobenzyl esterase 0.0045 0.029 0.029
Echinococcus granulosus DNA topoisomerase 1 0.0364 0.5208 0.5208
Brugia malayi Cytochrome P450 family protein 0.0027 0.002 0.0039
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0139 0.0139
Echinococcus multilocularis carboxylesterase 5A 0.0266 0.37 0.37
Loa Loa (eye worm) hypothetical protein 0.0035 0.014 0.0269
Loa Loa (eye worm) hypothetical protein 0.0266 0.37 0.7104
Loa Loa (eye worm) hypothetical protein 0.0184 0.2436 0.4678
Brugia malayi Cytochrome P450 family protein 0.0027 0.002 0.0039
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0569 0.8369 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.2035 0.3908
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0135 0.0135
Schistosoma mansoni single-minded 0.0047 0.0324 0.0324
Onchocerca volvulus 0.0035 0.014 0.0575
Onchocerca volvulus 0.0045 0.029 0.1194
Treponema pallidum fructose-bisphosphate aldolase 0.0569 0.8369 1
Schistosoma mansoni acetylcholinesterase 0.0045 0.029 0.029
Loa Loa (eye worm) RNA binding protein 0.0062 0.0552 0.106
Loa Loa (eye worm) hypothetical protein 0.0111 0.1304 0.2503
Mycobacterium ulcerans DNA gyrase subunit A 0.0059 0.0499 0.1241
Leishmania major mitochondrial DNA topoisomerase II 0.0306 0.4306 0.8262
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.014 0.014
Brugia malayi Carboxylesterase family protein 0.0045 0.029 0.0558
Brugia malayi hypothetical protein 0.0045 0.029 0.0558
Brugia malayi beta-lactamase family protein 0.0035 0.014 0.0269
Loa Loa (eye worm) hypothetical protein 0.0035 0.014 0.0269
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0364 0.5208 1
Trypanosoma brucei DNA topoisomerase ii 0.0306 0.4306 0.8262
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0365 0.0665
Echinococcus multilocularis neuroligin 0.0045 0.029 0.029
Trichomonas vaginalis DNA topoisomerase II, putative 0.0272 0.3792 0.4438
Loa Loa (eye worm) hypothetical protein 0.0045 0.029 0.0558
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.002 0.0039
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0365 0.0665
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0552 0.106
Mycobacterium ulcerans beta-lactamase 0.0035 0.014 0.031
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0059 0.0499 0.0961
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0324 0.0324
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0365 0.0365
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0365 0.0445
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0552 0.0552
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0272 0.3792 0.3792
Brugia malayi Bromodomain containing protein 0.0037 0.0174 0.0335
Brugia malayi Probable DNA topoisomerase II 0.0272 0.3792 0.7282
Plasmodium vivax topoisomerase I, putative 0.0364 0.5208 1
Echinococcus multilocularis microtubule associated protein 2 0.0675 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0365 0.0665
Echinococcus granulosus single minded 2 0.0035 0.0135 0.0135
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0497 0.0497
Echinococcus multilocularis DNA topoisomerase 1 0.0364 0.5208 0.5208
Loa Loa (eye worm) hypothetical protein 0.0037 0.0174 0.0333
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0552 0.106
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0045 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0184 0.2436 0.4678
Brugia malayi beta-lactamase family protein 0.0035 0.014 0.0269
Loa Loa (eye worm) hypoxia-induced factor 1 0.0146 0.1846 0.3545
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0278 0.3882 1
Echinococcus granulosus neuroligin 0.0045 0.029 0.029
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0059 0.0499 0.0709
Trichomonas vaginalis spcc417.12 protein, putative 0.0045 0.029 0.0183
Chlamydia trachomatis DNA gyrase subunit A 0.0059 0.0499 0.2427
Loa Loa (eye worm) hypothetical protein 0.0045 0.029 0.0558
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.014 0.0231
Chlamydia trachomatis DNA gyrase subunit A 0.0059 0.0499 0.2427
Loa Loa (eye worm) hypothetical protein 0.0266 0.37 0.7104
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0184 0.2432 1
Mycobacterium ulcerans lipase LipD 0.0035 0.014 0.031
Trypanosoma cruzi DNA topoisomerase II, putative 0.0258 0.3566 0.6835
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0365 0.0274
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0365 0.0665
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0365 0.0274

Activities

No activities found for this compound.

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

No literature references available for this target.

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