Detailed information for compound 1758768

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.551 | Formula: C25H31FN6O2
  • H donors: 1 H acceptors: 4 LogP: 2.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCC(N1CCOCC1)(C)C)C
  • InChi: 1S/C25H31FN6O2/c1-17(2)22-19(23(33)28-16-25(3,4)31-11-13-34-14-12-31)15-29-32(22)24-27-10-9-21(30-24)18-7-5-6-8-20(18)26/h5-10,15,17H,11-14,16H2,1-4H3,(H,28,33)
  • InChiKey: YUFGEAPZIIMITE-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
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.0055 0.0023
Plasmodium falciparum thioredoxin reductase 0.0054 0.0099 0.0361
Schistosoma mansoni hypothetical protein 0.0039 0.0058 0.1356
Plasmodium vivax telomerase reverse transcriptase, putative 0.0991 0.2695 1
Giardia lamblia Telomerase catalytic subunit 0.0991 0.2695 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0024 0.0868
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0.0054 0.0262
Trypanosoma brucei trypanothione reductase 0.0054 0.0099 0.0361
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0001 0.0029
Mycobacterium tuberculosis Possible penicillin-binding protein 0.074 0.2 1
Schistosoma mansoni lamin 0.0029 0.0032 0.0752
Loa Loa (eye worm) hypothetical protein 0.0116 0.0271 1
Leishmania major pyruvate kinase 0.0038 0.0055 0.0198
Mycobacterium ulcerans beta-lactamase 0.0116 0.0271 1
Brugia malayi beta-lactamase family protein 0.0116 0.0271 0.0374
Mycobacterium tuberculosis Probable esterase LipL 0.0116 0.0271 0.1348
Echinococcus granulosus pyruvate kinase 0.0038 0.0055 0.2038
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0067 0.024
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0032 0.0044
Plasmodium falciparum telomerase reverse transcriptase 0.0991 0.2695 1
Plasmodium vivax pyruvate kinase, putative 0.0038 0.0055 0.0198
Loa Loa (eye worm) hypothetical protein 0.0041 0.0065 0.2387
Loa Loa (eye worm) hypothetical protein 0.0116 0.0271 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0107 0.3948
Echinococcus multilocularis pyruvate kinase 0.0019 0.0004 0.0156
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0012 0.0439
Brugia malayi beta-lactamase 0.0116 0.0271 0.0374
Toxoplasma gondii pyruvate kinase PyK1 0.0038 0.0055 0.0198
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0222 0.8198
Plasmodium falciparum glutathione reductase 0.0054 0.0099 0.0361
Trypanosoma brucei telomerase reverse transcriptase 0.0991 0.2695 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0002 0.0003
Onchocerca volvulus 0.0116 0.0271 0.024
Mycobacterium tuberculosis Probable hydrolase 0.0116 0.0271 0.1348
Loa Loa (eye worm) hypothetical protein 0.0029 0.0032 0.1177
Loa Loa (eye worm) hypothetical protein 0.0039 0.0058 0.2121
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0003 0.0113
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0122 0.0289 0.8614
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.0099 0.3651
Loa Loa (eye worm) beta-lactamase 0.0116 0.0271 1
Echinococcus granulosus zinc finger protein 0.0021 0.0009 0.0323
Brugia malayi Pyruvate kinase, muscle isozyme 0.0038 0.0055 0.0076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0222 0.524
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.0099 0.0361
Trichomonas vaginalis D-aminoacylase, putative 0.0116 0.0271 1
Schistosoma mansoni zinc finger protein 0.0021 0.0009 0.0206
Loa Loa (eye worm) hypothetical protein 0.0038 0.0055 0.2038
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0222 0.8198
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0116 0.0271 0.1348
Loa Loa (eye worm) hypothetical protein 0.0076 0.0161 0.5941
Echinococcus multilocularis lamin 0.0029 0.0032 0.1177
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.0099 0.3651
Brugia malayi intermediate filament protein 0.0029 0.0032 0.0044
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.0001 0.0046
Trypanosoma cruzi hypothetical protein, conserved 0.0116 0.0271 0.1
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0067 0.2398
Schistosoma mansoni pyruvate kinase 0.0019 0.0004 0.01
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0222 0.8198
Brugia malayi Bromodomain containing protein 0.0081 0.0174 0.024
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0067 0.2452
Mycobacterium tuberculosis Probable oxidoreductase 0.0136 0.0327 0.1628
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0058 0.0079
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0057 0.2119
Brugia malayi glutathione reductase 0.0054 0.0099 0.0137
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0067 0.2398
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.0055 0.0198
Mycobacterium tuberculosis Conserved protein 0.0116 0.0271 0.1348
Echinococcus multilocularis lamin dm0 0.0029 0.0032 0.1177
Echinococcus multilocularis pyruvate kinase 0.003 0.0033 0.1223
Mycobacterium leprae Probable pyruvate kinase PykA 0.0038 0.0055 0.0034
Schistosoma mansoni hypothetical protein 0.0022 0.0012 0.0281
Brugia malayi PHD-finger family protein 0.0027 0.0025 0.0034
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0131 0.0481
Echinococcus multilocularis pyruvate kinase 0.0019 0.0004 0.0156
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0122 0.0289 0.1439
Echinococcus granulosus lamin 0.0029 0.0032 0.1177
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0136 0.0327 0.1628
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0131 0.4806
Echinococcus granulosus pyruvate kinase 0.0038 0.0055 0.2038
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0055 0.2038
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0991 0.2695 1
Echinococcus multilocularis pyruvate kinase 0.0038 0.0055 0.2038
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0116 0.0271 0.0374
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0116 0.0271 0.6392
Echinococcus granulosus pyruvate kinase 0.0019 0.0004 0.0156
Onchocerca volvulus 0.0116 0.0271 0.024
Leishmania major trypanothione reductase 0.0054 0.0099 0.0361
Plasmodium falciparum pyruvate kinase 2 0.0019 0.0004 0.0009
Trypanosoma cruzi hypothetical protein, conserved 0.0116 0.0271 0.1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0107 0.0148
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.0055 0.0198
Loa Loa (eye worm) hypothetical protein 0.0116 0.0271 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0131 0.4842
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0131 0.4806
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.0055 0.0023
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0116 0.0271 0.1348
Plasmodium vivax glutathione reductase, putative 0.0054 0.0099 0.0361
Loa Loa (eye worm) hypothetical protein 0.0116 0.0271 1
Schistosoma mansoni inositol monophosphatase 0.0042 0.0067 0.1567
Loa Loa (eye worm) hypothetical protein 0.0044 0.0072 0.2647
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0116 0.0271 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0136 0.0327 1
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0131 0.3095
Echinococcus granulosus pyruvate kinase 0.0019 0.0004 0.0156
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.0002 0.0045
Mycobacterium ulcerans pyruvate kinase 0.0038 0.0055 0.1981
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0067 0.024
Echinococcus granulosus beta LACTamase domain containing family member 0.0116 0.0271 1
Leishmania major pyruvate kinase 0.0038 0.0055 0.0198
Loa Loa (eye worm) hypothetical protein 0.0116 0.0271 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0122 0.0289 0.1439
Toxoplasma gondii RNA-directed DNA polymerase 0.0991 0.2695 1
Schistosoma mansoni pyruvate kinase 0.0038 0.0055 0.1302
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0057 0.2119
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0991 0.2695 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0038 0.0055 0.0267
Schistosoma mansoni pyruvate kinase 0.0038 0.0055 0.1302
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0122 0.0289 0.1439
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.0099 0.0361
Echinococcus granulosus lamin dm0 0.0029 0.0032 0.1177
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0067 0.2398
Toxoplasma gondii ABC1 family protein 0.0116 0.0271 0.1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0107 0.0148
Trypanosoma brucei hypothetical protein, conserved 0.0116 0.0271 0.1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0038 0.0055 0.0076
Plasmodium vivax hypothetical protein, conserved 0.0116 0.0271 0.1
Schistosoma mansoni inositol monophosphatase 0.0042 0.0067 0.1567
Loa Loa (eye worm) hypothetical protein 0.0029 0.003 0.1122
Schistosoma mansoni intermediate filament proteins 0.0029 0.0032 0.0752
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0067 0.024
Plasmodium vivax pyruvate kinase 2, putative 0.0019 0.0004 0.0009
Mycobacterium tuberculosis Probable dehydrogenase 0.0122 0.0289 0.1439
Leishmania major telomerase reverse transcriptase, putative 0.0991 0.2695 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.0002 0.0071
Mycobacterium tuberculosis Probable lipase LipD 0.0116 0.0271 0.1348
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0222 0.0307
Trypanosoma brucei pyruvate kinase 1 0.0038 0.0055 0.0198
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0018 0.0415
Brugia malayi Telomerase reverse transcriptase 0.2638 0.7255 1
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0131 0.0481
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0001 0.0029
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0001 0.0029
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0131 0.3095
Trichomonas vaginalis penicillin-binding protein, putative 0.0116 0.0271 1
Loa Loa (eye worm) glutathione reductase 0.0054 0.0099 0.3651
Schistosoma mansoni bromodomain containing protein 0.0068 0.0139 0.3275
Giardia lamblia Pyruvate kinase 0.0038 0.0055 0.0198
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0116 0.0271 1
Echinococcus granulosus pyruvate kinase 0.0019 0.0004 0.0156
Plasmodium falciparum pyruvate kinase 0.0038 0.0055 0.0198
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0.0055 0.1981
Mycobacterium ulcerans hypothetical protein 0.0116 0.0271 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0067 0.024
Echinococcus granulosus intermediate filament protein 0.0029 0.0032 0.1177
Mycobacterium tuberculosis Conserved protein 0.0116 0.0271 0.1348
Schistosoma mansoni lamin 0.0029 0.0032 0.0752
Mycobacterium tuberculosis Conserved protein 0.0116 0.0271 0.1348
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0128 0.473
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0067 0.024
Mycobacterium tuberculosis Probable reductase 0.0122 0.0289 0.1439
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0014 0.051
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0.0055 0.1981
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0131 0.4842
Trypanosoma brucei pyruvate kinase 1, putative 0.0038 0.0055 0.0198
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0055 0.2038
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.0099 0.3651
Trichomonas vaginalis penicillin-binding protein, putative 0.0116 0.0271 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0222 0.524
Loa Loa (eye worm) hypothetical protein 0.0057 0.0107 0.3948
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.0055 0.0023
Brugia malayi Inositol-1 0.0042 0.0067 0.0092
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0222 0.8198
Toxoplasma gondii thioredoxin reductase 0.0054 0.0099 0.0361
Loa Loa (eye worm) hypothetical protein 0.0116 0.0271 1
Toxoplasma gondii pyruvate kinase PyKII 0.0019 0.0004 0.0009
Echinococcus multilocularis pyruvate kinase 0.0019 0.0004 0.0156
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0131 0.0648
Giardia lamblia Pyruvate kinase 0.0019 0.0004 0.0009
Mycobacterium tuberculosis Probable lipase LipE 0.0116 0.0271 0.1348
Loa Loa (eye worm) pyruvate kinase-PB 0.0026 0.0024 0.0868
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0116 0.0271 0.6392
Echinococcus multilocularis beta LACTamase domain containing family member 0.0116 0.0271 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0067 1
Leishmania major hypothetical protein, conserved 0.0116 0.0271 0.1
Brugia malayi beta-lactamase family protein 0.0116 0.0271 0.0374
Treponema pallidum NADH oxidase 0.0019 0.0002 0.5
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0032 0.1177
Mycobacterium leprae Probable lipase LipE 0.0116 0.0271 0.7948
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.0002 0.0071
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.0001 0.0046
Loa Loa (eye worm) inositol-1 0.0042 0.0067 0.2452
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0042 0.0067 0.2398
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0222 0.8198
Mycobacterium leprae conserved hypothetical protein 0.0116 0.0271 0.7948
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.0099 0.0486
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0222 0.524
Trichomonas vaginalis esterase, putative 0.0116 0.0271 1
Mycobacterium ulcerans lipase LipD 0.0116 0.0271 1
Brugia malayi Thioredoxin reductase 0.0054 0.0099 0.0137
Mycobacterium ulcerans esterase/lipase LipP 0.0116 0.0271 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0136 0.0327 0.1628
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0131 0.4806
Trichomonas vaginalis D-aminoacylase, putative 0.0116 0.0271 1
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0067 0.2452
Brugia malayi Bromodomain containing protein 0.0041 0.0065 0.0089
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0001 0.0046
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0032 0.1177
Trichomonas vaginalis D-aminoacylase, putative 0.0116 0.0271 1
Onchocerca volvulus 0.0116 0.0271 0.024
Loa Loa (eye worm) hypothetical protein 0.0046 0.0078 0.2857
Echinococcus multilocularis zinc finger protein 0.0021 0.0009 0.0323
Echinococcus multilocularis musashi 0.0029 0.0032 0.1177
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0116 0.0271 0.1348
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0122 0.0289 0.1439
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0018 0.0649
Loa Loa (eye worm) hypothetical protein 0.0018 0.0001 0.0046
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0067 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0001 0.0046
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0001 0.0029
Brugia malayi Cytochrome P450 family protein 0.0023 0.0014 0.0019
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0055 0.2038
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0018 0.0649
Echinococcus multilocularis pyruvate kinase 0.0038 0.0055 0.2038
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0128 0.473
Chlamydia trachomatis pyruvate kinase 0.0038 0.0055 1

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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