Detailed information for compound 2077964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.487 | Formula: C19H25F3N4O3S
  • H donors: 1 H acceptors: 4 LogP: -0.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.CN(C(C)C)Cc1cn2c(n1)CN(CC2)C(=O)Cc1cscc1
  • InChi: 1S/C17H24N4OS.C2HF3O2/c1-13(2)19(3)9-15-10-20-5-6-21(11-16(20)18-15)17(22)8-14-4-7-23-12-14;3-2(4,5)1(6)7/h4,7,10,12-13H,5-6,8-9,11H2,1-3H3;(H,6,7)
  • InChiKey: CPFLFTYYSCIHKW-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
Toxoplasma gondii hypothetical protein 0.0029 0.0083 0.2977
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0034 0.0123 0.4392
Brugia malayi hypothetical protein 0.0022 0.0025 0.027
Echinococcus granulosus dna polymerase eta 0.0022 0.0026 0.0082
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0026 0.0283
Echinococcus multilocularis geminin 0.0194 0.1384 0.4289
Echinococcus multilocularis carbonic anhydrase 0.0029 0.0083 0.0258
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0128 0.0866 0.9305
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Schistosoma mansoni laminin gamma-3 chain 0.0027 0.0068 0.0167
Schistosoma mansoni carbonic anhydrase-related 0.0029 0.0083 0.0205
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.0931 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.016 0.1718
Echinococcus granulosus carbonic anhydrase 0.0029 0.0083 0.0258
Plasmodium falciparum carbonic anhydrase 0.0029 0.0083 0.2977
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Echinococcus multilocularis dna polymerase eta 0.0022 0.0026 0.0082
Brugia malayi Regulator of G protein signaling domain containing protein 0.0022 0.0025 0.027
Echinococcus granulosus geminin 0.0194 0.1384 0.4289
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0303 0.3249
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.0279 1
Brugia malayi hypothetical protein 0.0022 0.0025 0.027
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.0827 0.104
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0034 0.0123 0.4392
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0025 0.0025
Loa Loa (eye worm) carbonic anhydrase 3 0.0128 0.0866 0.9286
Onchocerca volvulus Putative sulfate transporter 0.0215 0.1552 1
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.0279 0.3224
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0025 0.0062
Echinococcus granulosus carbonic anhydrase 0.0029 0.0083 0.0258
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0026 0.0082
Echinococcus granulosus axis inhibition protein axin 0.0022 0.0025 0.0078
Plasmodium vivax glutathione reductase, putative 0.0054 0.0279 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0068 0.0471
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0 0.5
Echinococcus granulosus slit 2 protein 0.0027 0.0068 0.021
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0128 0.0866 0.9286
Schistosoma mansoni hypothetical protein 0.0033 0.0111 0.0273
Echinococcus multilocularis axis inhibition protein axin 0.0022 0.0025 0.0078
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.0279 0.0351
Schistosoma mansoni regulator of G protein signaling 0.0022 0.0025 0.0062
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0025 0.0025
Echinococcus granulosus carbonic anhydrase 0.0029 0.0083 0.0258
Trypanosoma brucei unspecified product 0.0022 0.0026 0.0304
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0272 0.2006 0.2523
Echinococcus multilocularis slit 2 protein 0.0027 0.0068 0.021
Echinococcus multilocularis carbonic anhydrase 0.0029 0.0083 0.0258
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0026 0.0065
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0026 0.0026
Brugia malayi regulator of G-protein signaling egl-10 0.0022 0.0025 0.027
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0022 0.0025 0.0062
Echinococcus multilocularis beta adrenergic receptor kinase 0.0022 0.0025 0.0078
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0026 0.0304
Brugia malayi EGF-like domain containing protein 0.0027 0.0068 0.0729
Schistosoma mansoni carbonic anhydrase-related 0.0029 0.0083 0.0205
Loa Loa (eye worm) hypothetical protein 0.0029 0.0083 0.064
Loa Loa (eye worm) hypothetical protein 0.0027 0.0068 0.0471
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0532 0.4057 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0022 0.0026 0.0013
Toxoplasma gondii thioredoxin reductase 0.0054 0.0279 1
Onchocerca volvulus 0.0215 0.1552 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Echinococcus multilocularis expressed protein 0.0427 0.3226 1
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0029 0.0083 0.064
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0025 0.0025
Echinococcus granulosus axis inhibition protein axin 0.0022 0.0025 0.0078
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0034 0.0123 0.0123
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0029 0.0083 0.0893
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0025 0.0062
Mycobacterium tuberculosis Probable reductase 0.0123 0.0827 0.104
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0022 0.0025 0.0078
Schistosoma mansoni chondroitin sulfate proteoglycan-related 0.0027 0.0068 0.0167
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0022 0.0025 0.0062
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0137 0.0936 0.1177
Echinococcus multilocularis jun protein 0.004 0.017 0.0528
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.0827 0.104
Plasmodium vivax sulfate transporter, putative 0.0034 0.0123 0.4392
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Loa Loa (eye worm) hypothetical protein 0.0027 0.0068 0.0471
Echinococcus granulosus regulator of G protein signaling 3 0.0022 0.0025 0.0078
Brugia malayi Thrombospondin N-terminal -like domain containing protein 0.0027 0.0068 0.0729
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.0827 0.104
Echinococcus multilocularis regulator of G protein signaling 3 0.0022 0.0025 0.0078
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0022 0.0025 0.027
Echinococcus granulosus regulator of G protein signaling 7 0.0022 0.0025 0.0078
Brugia malayi A-kinase anchor protein 10, precursor 0.0022 0.0025 0.027
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0022 0.0025 0.0025
Brugia malayi Regulator of G protein signaling domain containing protein 0.0022 0.0025 0.027
Mycobacterium ulcerans integral membrane transporter 0.0034 0.0123 0.0123
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.0931 1
Brugia malayi bZIP transcription factor family protein 0.004 0.017 0.183
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.0279 0.0866
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0026 0.0065
Schistosoma mansoni cell polarity protein 0.0027 0.0068 0.0167
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0026 0.0033
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0025 0.0025
Loa Loa (eye worm) glutathione reductase 0.0054 0.0279 0.2805
Echinococcus multilocularis regulator of G protein signaling 7 0.0022 0.0025 0.0078
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0026 0.0304
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0137 0.0936 0.0337
Plasmodium falciparum thioredoxin reductase 0.0054 0.0279 1
Schistosoma mansoni DNA polymerase eta 0.0022 0.0026 0.0065
Echinococcus granulosus regulator of G protein signaling 7 0.0022 0.0025 0.0078
Trypanosoma brucei carbonic anhydrase-like protein 0.0128 0.0866 1
Schistosoma mansoni serine/threonine protein kinase 0.0022 0.0025 0.0062
Schistosoma mansoni hypothetical protein 0.0194 0.1384 0.3411
Plasmodium falciparum glutathione reductase 0.0054 0.0279 1
Echinococcus multilocularis neurogenic locus notch protein 0.0027 0.0068 0.021
Echinococcus multilocularis regulator of G protein signaling 3 0.0022 0.0025 0.0078
Loa Loa (eye worm) hypothetical protein 0.0057 0.0303 0.3062
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0128 0.0866 1
Schistosoma mansoni z-protein (S1r protein) 0.0022 0.0025 0.0062
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0034 0.0123 0.0123
Brugia malayi hypothetical protein 0.0032 0.0102 0.1095
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0137 0.0936 0.1177
Brugia malayi laminin-like protein K08C7.3 precursor 0.0027 0.0068 0.0729
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0026 0.0082
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0034 0.0123 0.1416
Brugia malayi Thioredoxin reductase 0.0054 0.0279 0.3
Echinococcus multilocularis pikachurin 0.0027 0.0068 0.021
Loa Loa (eye worm) hypothetical protein 0.0039 0.0162 0.1507
Loa Loa (eye worm) hypothetical protein 0.0039 0.016 0.1488
Trichomonas vaginalis conserved hypothetical protein 0.1284 1 1
Echinococcus granulosus carbonic anhydrase II 0.0128 0.0866 0.2686
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0303 0.3062
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0026 0.0283
Echinococcus multilocularis Regulator of G protein signaling 20 0.0022 0.0025 0.0078
Leishmania major trypanothione reductase 0.0054 0.0279 0.0688
Brugia malayi regulator of G-protein signaling rgs-7 0.0022 0.0025 0.027
Giardia lamblia DINP protein human, muc B family 0.0022 0.0026 1
Entamoeba histolytica carbonic anhydrase, putative 0.0532 0.4057 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0303 0.3249
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0026 0.0304
Schistosoma mansoni regulator of G protein signaling 0.0022 0.0025 0.0062
Echinococcus multilocularis carbonic anhydrase 0.0029 0.0083 0.0258
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0026 0.0033
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0025 0.0025
Leishmania major DNA polymerase kappa, putative 0.0022 0.0026 0.0065
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0128 0.0866 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0508 0.3867 0.4864
Schistosoma mansoni hypothetical protein 0.0194 0.1384 0.3411
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0029 0.0083 0.0893
Schistosoma mansoni regulator of G protein signaling 0.0022 0.0025 0.0062
Echinococcus granulosus dna polymerase kappa 0.0022 0.0026 0.0082
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.0279 0.2805
Schistosoma mansoni axis inhibition protein axin 0.0022 0.0025 0.0062
Brugia malayi glutathione reductase 0.0054 0.0279 0.3
Echinococcus granulosus expressed protein 0.0427 0.3226 1
Echinococcus granulosus pikachurin 0.0027 0.0068 0.021
Schistosoma mansoni axis inhibition protein axin 0.0022 0.0025 0.0062
Loa Loa (eye worm) abnormal epIthelia family member 0.0027 0.0068 0.0471
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0022 0.0025 0.0078
Echinococcus granulosus Regulator of G protein signaling 20 0.0022 0.0025 0.0078
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0034 0.0123 0.1416
Mycobacterium tuberculosis Probable oxidoreductase 0.0137 0.0936 0.1177
Loa Loa (eye worm) hypothetical protein 0.0029 0.0083 0.064
Schistosoma mansoni slit 0.0027 0.0068 0.0167
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0026 0.0304
Brugia malayi PXA domain containing protein 0.0022 0.0025 0.027
Brugia malayi PXA domain containing protein 0.0022 0.0025 0.027
Echinococcus multilocularis regulator of G protein signaling 7 0.0022 0.0025 0.0078
Mycobacterium ulcerans carbonic anhydrase 0.0532 0.4057 0.4057
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0026 0.0013
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0128 0.0866 0.2136
Leishmania major DNA polymerase eta, putative 0.0022 0.0026 0.0065
Schistosoma mansoni jun-related protein 0.0033 0.0111 0.0273
Schistosoma mansoni regulator of G protein signaling 0.0022 0.0025 0.0062
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0026 0.0003
Brugia malayi MH2 domain containing protein 0.0137 0.0931 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0026 0.0026
Chlamydia trachomatis sulfate transporter 0.0034 0.0123 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0128 0.0866 0.9305
Trypanosoma brucei trypanothione reductase 0.0054 0.0279 0.3224
Mycobacterium leprae Probable transmembrane transport protein 0.0248 0.1815 0.306
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.0827 0.104
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0029 0.0083 0.0893
Leishmania major carbonic anhydrase-like protein 0.0128 0.0866 0.2136
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0128 0.0866 0.2136
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0029 0.0083 0.064
Echinococcus granulosus jun protein 0.004 0.017 0.0528
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0248 0.1815 0.2284
Schistosoma mansoni regulator of G protein signaling 0.0022 0.0025 0.0062
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0026 0.0082
Brugia malayi laminin alpha chain 0.0027 0.0068 0.0729
Echinococcus multilocularis regulator of G protein signaling 0.0022 0.0025 0.0078
Schistosoma mansoni hypothetical protein 0.0029 0.0083 0.0205
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0532 0.4057 1
Schistosoma mansoni carbonic anhydrase 0.0532 0.4057 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.004 0.017 0.0528
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0026 0.0065
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1024 0.7949 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0029 0.0083 0.0893
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.0279 0.0866
Echinococcus multilocularis axis inhibition protein axin 0.0022 0.0025 0.0078
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.004 0.017 0.0528
Treponema pallidum NADH oxidase 0.0019 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1284 1 1
Schistosoma mansoni carbonic anhydrase 0.0029 0.0083 0.0205
Schistosoma mansoni carbonic anhydrase-related 0.0029 0.0083 0.0205
Schistosoma mansoni hypothetical protein 0.0039 0.016 0.0394
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.0827 0.104
Echinococcus multilocularis carbonic anhydrase II 0.0128 0.0866 0.2686
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0034 0.0123 0.1416
Echinococcus granulosus regulator of G protein signaling 3 0.0022 0.0025 0.0078
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0025 0.0025
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0026 0.0304
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0022 0.0025 0.0062
Echinococcus granulosus neurogenic locus notch protein 0.0027 0.0068 0.021
Echinococcus granulosus beta-adrenergic receptor kinase 0.0022 0.0025 0.0078
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0026 0.0304
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0029 0.0083 0.0893

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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