Detailed information for compound 2077765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.433 | Formula: C20H26F3N3O4
  • H donors: 1 H acceptors: 3 LogP: 0.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.CCOCC1CN(Cc2ccc(cc2)OC)Cc2c1cn(n2)C
  • InChi: 1S/C18H25N3O2.C2HF3O2/c1-4-23-13-15-10-21(12-18-17(15)11-20(2)19-18)9-14-5-7-16(22-3)8-6-14;3-2(4,5)1(6)7/h5-8,11,15H,4,9-10,12-13H2,1-3H3;(H,6,7)
  • InChiKey: QIYYESNQGKLFIR-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
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0707 0.0904 0.0892
Plasmodium falciparum thioredoxin reductase 0.0044 0.0025 0.1604
Echinococcus granulosus leucyl tRNA synthetase 0.011 0.0113 0.7186
Loa Loa (eye worm) hypothetical protein 0.0028 0.0004 0.0174
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0269 0.0323 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0707 0.0904 1
Mycobacterium ulcerans thymidylate synthase 0.0102 0.0103 0.0096
Plasmodium falciparum glutathione reductase 0.0044 0.0025 0.1604
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0056 0.0042 0.265
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0102 0.0103 0.009
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0006 0.0408
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0163 0.0183 0.0177
Echinococcus multilocularis dihydrofolate reductase 0.0042 0.0022 0.1421
Brugia malayi dihydrofolate reductase family protein 0.0042 0.0022 0.1004
Leishmania major trypanothione reductase 0.0044 0.0025 0.1604
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.01 0.01 0.0087
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0111 0.0115 0.0102
Echinococcus multilocularis cysteinyl tRNA synthetase 0.011 0.0113 0.7186
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.003 0.0006 0.0289
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.01 0.01 0.0087
Onchocerca volvulus 0.0102 0.0103 0.3879
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.7577 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0049 0.0032 0.2002
Toxoplasma gondii aldehyde dehydrogenase 0.0056 0.0042 0.265
Treponema pallidum sodium- and chloride- dependent transporter 0.0144 0.0158 0.2118
Loa Loa (eye worm) hypothetical protein 0.0144 0.0158 0.7068
Leishmania major cysteinyl-tRNA synthetase, putative 0.011 0.0113 0.7177
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0163 0.0183 0.0884
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.01 0.01 0.0087
Schistosoma mansoni aldehyde dehydrogenase 0.0056 0.0042 0.2468
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0707 0.0904 0.0892
Brugia malayi Pre-SET motif family protein 0.0028 0.0004 0.0174
Loa Loa (eye worm) hypothetical protein 0.0144 0.0158 0.7068
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0111 0.0115 0.0102
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.012 0.0126 0.0113
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.011 0.0113 0.7177
Plasmodium vivax glutathione reductase, putative 0.0044 0.0025 0.1604
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0044 0.0025 0.0012
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0144 0.0158 1
Trichomonas vaginalis set domain proteins, putative 0.022 0.0259 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0144 0.0158 1
Onchocerca volvulus 0.0144 0.0158 0.6041
Brugia malayi glutathione reductase 0.0044 0.0025 0.1135
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.003 0.0006 0.0409
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0006 0.0408
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.003 0.0006 0.0167
Mycobacterium ulcerans aldehyde dehydrogenase 0.0056 0.0042 0.0035
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0194 0.0223 1
Echinococcus granulosus dihydrofolate reductase 0.0042 0.0022 0.1421
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.011 0.0113 0.5079
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.011 0.0113 1
Brugia malayi Dihydrofolate reductase 0.0042 0.0022 0.1004
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0144 0.0158 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0056 0.0042 0.0029
Schistosoma mansoni cysteinyl-tRNA synthetase 0.011 0.0113 0.7115
Loa Loa (eye worm) norepinephrine transporter 0.0144 0.0158 0.7068
Mycobacterium tuberculosis Probable dehydrogenase 0.01 0.01 0.0087
Toxoplasma gondii thioredoxin reductase 0.0044 0.0025 0.1604
Plasmodium vivax SET domain protein, putative 0.0028 0.0004 0.0246
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0269 0.0323 1
Chlamydia trachomatis cysteine--tRNA ligase 0.011 0.0113 0.3026
Loa Loa (eye worm) serotonin transporter b 0.0144 0.0158 0.7068
Schistosoma mansoni cysteinyl-tRNA synthetase 0.011 0.0113 0.7115
Plasmodium falciparum cysteine--tRNA ligase 0.011 0.0113 0.7177
Mycobacterium ulcerans aldehyde dehydrogenase 0.0056 0.0042 0.0035
Echinococcus granulosus cysteinyl tRNA synthetase 0.011 0.0113 0.7186
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0042 0.0022 0.001
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0102 0.0103 0.642
Loa Loa (eye worm) thymidylate synthase 0.0102 0.0103 0.46
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.7577 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0056 0.0042 0.0035
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0144 0.0158 0.7068
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0006 0.0569
Loa Loa (eye worm) hypothetical protein 0.011 0.0113 0.5079
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.003 0.0006 0.0569
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.012 0.0126 0.0113
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0144 0.0158 1
Brugia malayi thymidylate synthase 0.0102 0.0103 0.46
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0006 0.0408
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.003 0.0006 0.0408
Loa Loa (eye worm) solute carrier family 6 member 4 0.0144 0.0158 0.7068
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.011 0.0113 0.7177
Brugia malayi cysteinyl tRNA synthetase protein 1 0.011 0.0113 0.5079
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0102 0.0103 0.009
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.011 0.0113 0.7177
Schistosoma mansoni dihydrofolate reductase 0.0042 0.0022 0.1205
Plasmodium vivax thioredoxin reductase, putative 0.0044 0.0025 0.1604
Onchocerca volvulus 0.022 0.0259 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0028 0.0004 0.0246
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0056 0.0042 0.2653
Mycobacterium tuberculosis Probable reductase 0.01 0.01 0.0087
Plasmodium falciparum cysteine--tRNA ligase 0.011 0.0113 0.7177
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0163 0.0183 0.535
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0707 0.0904 0.0898
Loa Loa (eye worm) hypothetical protein 0.003 0.0006 0.0289
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0006 0.0408
Mycobacterium ulcerans glycosyltransferase 0.0035 0.0013 0.0006
Echinococcus granulosus thymidylate synthase 0.0102 0.0103 0.6508
Mycobacterium tuberculosis Probable oxidoreductase 0.0111 0.0115 0.0102
Mycobacterium tuberculosis Putative ferredoxin reductase 0.01 0.01 0.0087
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0111 0.0115 0.0102
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.003 0.0006 0.0409
Echinococcus granulosus serotonin transporter 0.0144 0.0158 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.011 0.0113 0.0107
Loa Loa (eye worm) thioredoxin reductase 0.0044 0.0025 0.1135
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0144 0.0158 1
Schistosoma mansoni aldehyde dehydrogenase 0.0056 0.0042 0.2468
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.003 0.0006 0.0408
Loa Loa (eye worm) dihydrofolate reductase 0.0042 0.0022 0.1004
Loa Loa (eye worm) glutathione reductase 0.0044 0.0025 0.1135
Echinococcus granulosus histone lysine methyltransferase setb 0.0028 0.0004 0.0246
Giardia lamblia Cysteinyl-tRNA synthetase 0.011 0.0113 1
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0032 0.1223
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.003 0.0006 0.0249
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0042 0.0022 0.001
Echinococcus granulosus thioredoxin glutathione reductase 0.0044 0.0025 0.1606
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0028 0.0004 0.0246
Brugia malayi Pre-SET motif family protein 0.0194 0.0223 1
Brugia malayi Thioredoxin reductase 0.0044 0.0025 0.1135
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0042 0.0022 0.0016
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0144 0.0158 1
Echinococcus multilocularis thymidylate synthase 0.0102 0.0103 0.6508
Trypanosoma cruzi trypanothione reductase, putative 0.0044 0.0025 0.1604
Mycobacterium tuberculosis Hypothetical protein 0.0049 0.0032 0.0019
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0144 0.0158 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0044 0.0025 0.1606
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0027 0.0003 0.016
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.003 0.0006 0.0408
Brugia malayi hypothetical protein 0.0049 0.0032 0.1417
Loa Loa (eye worm) hypothetical protein 0.0144 0.0158 0.7068
Trypanosoma brucei trypanothione reductase 0.0044 0.0025 0.1604
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0056 0.0042 0.2653
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0144 0.0158 1
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0163 0.0183 0.3333
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.011 0.0113 0.7177
Onchocerca volvulus 0.011 0.0113 0.4298
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.01 0.01 0.0087
Echinococcus multilocularis serotonin transporter 0.0144 0.0158 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.011 0.0113 0.4384
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.003 0.0006 0.0167
Plasmodium vivax cysteine--tRNA ligase, putative 0.011 0.0113 0.7177
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0028 0.0004 0.0246
Onchocerca volvulus 0.003 0.0006 0.0101

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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