Detailed information for compound 1099377

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.327 | Formula: C20H13F6N3O
  • H donors: 1 H acceptors: 1 LogP: 5.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cc(N/N=C/c2ccc3c(c2)CCO3)c2c(n1)c(ccc2)C(F)(F)F)(F)F
  • InChi: 1S/C20H13F6N3O/c21-19(22,23)14-3-1-2-13-15(9-17(20(24,25)26)28-18(13)14)29-27-10-11-4-5-16-12(8-11)6-7-30-16/h1-5,8-10H,6-7H2,(H,28,29)/b27-10+
  • InChiKey: ZHKSCCHMHRDIQM-YPXUMCKCSA-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 Iron-sulfur cluster assembly accessory protein 0.0058 0.0395 0.1471
Loa Loa (eye worm) hypothetical protein 0.0041 0.0235 0.0829
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0267 0.2024
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0384 0.1428
Echinococcus granulosus lipoxygenase domain containing protein 0.0046 0.0282 0.0255
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0068 0.0287
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0233 0.0286
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0337 0.0431
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0068 0.016
Leishmania major DNA polymerase kappa, putative 0.0023 0.0068 0.0287
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.1069 0.3401
Schistosoma mansoni lipoxygenase 0.0046 0.0282 0.0355
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0086 0.0661 0.0884
Loa Loa (eye worm) hypothetical protein 0.0284 0.2523 1
Brugia malayi hypothetical protein 0.0041 0.0233 0.0821
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.002 0.0035 0.0526
Echinococcus multilocularis lipoxygenase domain containing protein 0.0046 0.0282 0.0255
Mycobacterium ulcerans aldehyde dehydrogenase 0.0142 0.1182 0.3774
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0068 0.1024
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0086 0.0661 0.0635
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0223 0.062
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0068 0.0526
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0384 0.1149
Brugia malayi MH2 domain containing protein 0.0135 0.1121 0.438
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0068 0.004
Toxoplasma gondii thioredoxin reductase 0.0057 0.0384 0.3044
Entamoeba histolytica hypothetical protein 0.0041 0.0233 0.2778
Schistosoma mansoni polycystin 1-related 0.0046 0.0282 0.0355
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0086 0.0661 0.0635
Leishmania major trypanothione reductase 0.0057 0.0384 0.3044
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.002 0.0035 0.0526
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0086 0.0661 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0144 0.1205 0.3848
Schistosoma mansoni loxhd1 0.0046 0.0282 0.0355
Loa Loa (eye worm) hypothetical protein 0.0046 0.0282 0.102
Treponema pallidum hypothetical protein 0.0343 0.3075 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0068 0.0526
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0086 0.0661 0.0884
Entamoeba histolytica hypothetical protein 0.0041 0.0233 0.2778
Echinococcus granulosus lipoxygenase domain containing protein 0.0046 0.0282 0.0255
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0384 0.0357
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0337 0.1237
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0068 0.0108
Plasmodium vivax glutathione reductase, putative 0.0057 0.0384 0.1149
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.002 0.0035 0.0526
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.1069 0.3401
Schistosoma mansoni hypothetical protein 0.0041 0.0233 0.0286
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0068 0.004
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.0267 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.1069 0.3401
Schistosoma mansoni hypothetical protein 0.0041 0.0235 0.0289
Echinococcus multilocularis lipoxygenase domain containing protein 0.0046 0.0282 0.0255
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.0384 0.1149
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.0661 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0142 0.1182 0.3774
Loa Loa (eye worm) glutathione reductase 0.0057 0.0384 0.1428
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0068 0.0108
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Schistosoma mansoni hypothetical protein 0.0046 0.0282 0.0355
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.002 0.0035 0.0007
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0343 0.3075 1
Schistosoma mansoni inositol monophosphatase 0.0044 0.0267 0.0334
Plasmodium falciparum LCCL domain-containing protein 0.0046 0.0282 0.0814
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0068 0.016
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0267 0.3708
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0068 0.0056
Echinococcus multilocularis survival motor neuron protein 1 0.0284 0.2523 0.2502
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0267 0.3708
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0068 0.1024
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0129 0.1061 0.1036
Plasmodium vivax multidomain scavenger receptor, putative 0.0046 0.0282 0.0814
Schistosoma mansoni rab6-interacting 0.0046 0.0282 0.0355
Brugia malayi Thioredoxin reductase 0.0057 0.0384 0.1428
Trypanosoma brucei unspecified product 0.0023 0.0068 0.1024
Plasmodium falciparum glutathione reductase 0.0057 0.0384 0.1149
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.002 0.0035 0.0007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0337 0.031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0337 0.031
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0343 0.3075 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0086 0.0661 0.0635
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.1121 0.438
Echinococcus multilocularis RUN 0.0046 0.0282 0.0255
Brugia malayi hypothetical protein 0.0284 0.2523 1
Echinococcus granulosus RUN 0.0046 0.0282 0.0255
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0142 0.1182 1
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.0267 0.024
Loa Loa (eye worm) doublecortin family protein 0.0046 0.0282 0.102
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0384 0.0357
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0068 0.004
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Echinococcus multilocularis dna polymerase eta 0.0023 0.0068 0.004
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0086 0.0661 1
Schistosoma mansoni rab6-interacting 0.0046 0.0282 0.0355
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0233 0.0205
Schistosoma mansoni DNA polymerase eta 0.0023 0.0068 0.0056
Giardia lamblia DINP protein human, muc B family 0.0023 0.0068 0.0526
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0068 0.0526
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0086 0.0661 0.5459
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.1121 0.438
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0068 0.1024
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0337 0.1237
Echinococcus multilocularis neuropeptide s receptor 0.1078 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0142 0.1182 0.1158
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0337 0.031
Mycobacterium tuberculosis Probable reductase 0.013 0.1069 0.3401
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0086 0.0661 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0086 0.0661 0.2539
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.1069 0.3401
Echinococcus multilocularis microtubule associated protein 2 0.078 0.7196 0.7188
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0337 0.0431
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0068 0.0056
Brugia malayi hypothetical protein 0.0046 0.0282 0.102
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0413 0.1544
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0267 0.4039
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.0267 0.024
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0343 0.3075 1
Brugia malayi hypothetical protein 0.0046 0.0282 0.102
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Echinococcus granulosus survival motor neuron protein 1 0.0284 0.2523 0.2502
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0343 0.3075 1
Echinococcus multilocularis neuropeptide receptor A26 0.1078 1 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0661 0.2539
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Echinococcus granulosus microtubule associated protein 2 0.078 0.7196 0.7188
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.0267 0.3708
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.016
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.0035 0.0028
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Loa Loa (eye worm) inositol-1 0.0044 0.0267 0.0959
Brugia malayi Inositol-1 0.0044 0.0267 0.0959
Echinococcus granulosus dna polymerase eta 0.0023 0.0068 0.004
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0086 0.0661 0.0635
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Leishmania major DNA polymerase eta, putative 0.0023 0.0068 0.0287
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.0035 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0142 0.1182 0.1611
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0337 0.031
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.002 0.0035 0.0526
Entamoeba histolytica hypothetical protein 0.0041 0.0233 0.2778
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0343 0.3075 1
Schistosoma mansoni aldehyde dehydrogenase 0.0142 0.1182 0.1611
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0144 0.1205 0.3848
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0068 0.1024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0337 0.0431
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0068 0.0526
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0144 0.1205 0.3442
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0086 0.0661 1
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0384 0.5575
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0267 0.3708
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0086 0.0661 0.0635
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0068 0.0526
Echinococcus granulosus neuropeptide receptor A26 0.1078 1 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.1069 0.2965
Schistosoma mansoni hypothetical protein 0.0058 0.0395 0.0512
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0129 0.1061 0.1036
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0233 0.0205
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0142 0.1182 0.1158
Toxoplasma gondii aldehyde dehydrogenase 0.0142 0.1182 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0413 0.1544
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0086 0.0661 1
Onchocerca volvulus 0.0058 0.0395 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0142 0.1182 0.3774
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0068 0.1024
Echinococcus granulosus ubiquitin specific protease 41 0.0086 0.0661 0.0635
Mycobacterium tuberculosis Probable oxidoreductase 0.0144 0.1205 0.3848
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0068 0.0108
Schistosoma mansoni inositol monophosphatase 0.0044 0.0267 0.0334
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0413 0.1544
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0086 0.0661 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0413 0.1544
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0086 0.0661 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0235 0.0829
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0044 0.0267 0.2024
Schistosoma mansoni microtubule-associated protein tau 0.078 0.7196 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0068 0.0108
Entamoeba histolytica hypothetical protein 0.0041 0.0233 0.2778
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0068 0.0526
Loa Loa (eye worm) hypothetical protein 0.0046 0.0282 0.102
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.0267 0.3359
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.1069 0.3401
Trypanosoma brucei trypanothione reductase 0.0057 0.0384 0.5808
Schistosoma mansoni survival motor neuron protein 0.0058 0.0395 0.0512
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0267 0.3708
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0068 0.0526
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0044 0.0267 0.0764
Schistosoma mansoni lipoxygenase 0.0129 0.1061 0.1442
Brugia malayi Doublecortin family protein 0.0046 0.0282 0.102
Brugia malayi glutathione reductase 0.0057 0.0384 0.1428
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0068 0.016
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.002 0.0035 0.001
Echinococcus granulosus Polycystic kidney disease protein 0.0046 0.0282 0.0255
Mycobacterium ulcerans aldehyde dehydrogenase 0.0142 0.1182 0.3774
Echinococcus granulosus dna polymerase kappa 0.0023 0.0068 0.004
Echinococcus multilocularis Polycystic kidney disease protein 0.0046 0.0282 0.0255
Plasmodium falciparum thioredoxin reductase 0.0057 0.0384 0.1149

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 21 mm Antibacterial activity against Escherichia coli ATCC 25922 after 3 to 4 days by serial plate dilution method ChEMBL. 20537437
MIC (functional) = 6.25 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 3 to 4 days by serial plate dilution method ChEMBL. 20537437
MIC (functional) = 12.5 uM Antituberculosis activity against multi drug-resistant Mycobacterium tuberculosis after 7 days using resazurin dye by broth microdilution assay ChEMBL. 20537437

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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