Detailed information for compound 1033054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.423 | Formula: C19H25FN4O7
  • H donors: 3 H acceptors: 4 LogP: -0.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCN1)O[C@H]1C[C@@H](O[C@@H]1COC(=O)[C@@H]1CCCN1)n1cc(F)c(=O)[nH]c1=O
  • InChi: 1S/C19H25FN4O7/c20-10-8-24(19(28)23-16(10)25)15-7-13(31-18(27)12-4-2-6-22-12)14(30-15)9-29-17(26)11-3-1-5-21-11/h8,11-15,21-22H,1-7,9H2,(H,23,25,28)/t11-,12-,13-,14+,15+/m0/s1
  • InChiKey: WASQJNJVOQBCCU-BTFPBAQTSA-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
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.0164 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.046 0.0979
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0106 0.1487 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0424 0.0424
Loa Loa (eye worm) PHD-finger family protein 0.0046 0.0245 0.0521
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0424 0.0902
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0106 0.1487 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.01 0.0141
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.1568 0.3336
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0329 0.0701
Toxoplasma gondii LsmAD domain-containing protein 0.0057 0.046 0.5301
Echinococcus multilocularis geminin 0.0373 0.7072 0.7072
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.0164 0.0295
Loa Loa (eye worm) glutathione reductase 0.0042 0.0147 0.0313
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0583 0.124
Brugia malayi RNA binding protein 0.0137 0.2134 0.454
Brugia malayi RNA recognition motif domain containing protein 0.0137 0.2134 0.454
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0329 0.0329
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.0842 0.1792
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0076 0.0108
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.1568 0.3336
Loa Loa (eye worm) MBCTL1 0.0063 0.0583 0.124
Schistosoma mansoni hypothetical protein 0.0373 0.7072 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0329 0.0329
Mycobacterium tuberculosis Probable dehydrogenase 0.0095 0.1265 0.8431
Echinococcus multilocularis tar DNA binding protein 0.0137 0.2134 0.2134
Brugia malayi mbt repeat family protein 0.0055 0.0424 0.0902
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0865 1
Brugia malayi PHD-finger family protein 0.0056 0.0446 0.0949
Loa Loa (eye worm) RNA binding protein 0.0137 0.2134 0.454
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0038 0.0076 0.0076
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0164 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0583 0.0583
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0737 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.1191 0.2533
Brugia malayi hypothetical protein 0.0037 0.004 0.0085
Schistosoma mansoni hypothetical protein 0.0053 0.0381 0.0539
Loa Loa (eye worm) hypothetical protein 0.0159 0.2601 0.5535
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0164 0.0164
Loa Loa (eye worm) hypothetical protein 0.0135 0.2085 0.4437
Loa Loa (eye worm) bromodomain containing protein 0.004 0.0105 0.0224
Schistosoma mansoni hypothetical protein 0.004 0.01 0.0141
Schistosoma mansoni hypothetical protein 0.0046 0.0245 0.0346
Trypanosoma brucei PAB1-binding protein , putative 0.0057 0.046 0.436
Loa Loa (eye worm) hypothetical protein 0.026 0.47 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0164 0.0844
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0134 0.2083 0.2083
Brugia malayi Inositol-1 0.0043 0.0164 0.035
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0076 0.0865 0.1223
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0081 0.0965 0.0965
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0095 0.1265 0.8431
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0076 0.0865 0.1841
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.01 0.01
Mycobacterium tuberculosis Probable oxidoreductase 0.0106 0.1487 1
Schistosoma mansoni hypothetical protein 0.0373 0.7072 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0042 0.0159 0.0159
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0737 0.8224
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0737 0.1043
Schistosoma mansoni hypothetical protein 0.0338 0.6342 0.8969
Brugia malayi Thioredoxin reductase 0.0042 0.0147 0.0313
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0164 0.0242
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0134 0.2083 0.2083
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0737 0.4707
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0076 0.0108
Brugia malayi hypothetical protein 0.0135 0.2085 0.4437
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0737 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0329 0.0466
Loa Loa (eye worm) TAR-binding protein 0.0137 0.2134 0.454
Mycobacterium tuberculosis Probable reductase 0.0095 0.1265 0.8431
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0424 0.0424
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0164 0.0164
Schistosoma mansoni inositol monophosphatase 0.0043 0.0164 0.0232
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0221 0.3884 0.3884
Loa Loa (eye worm) hypothetical protein 0.011 0.1568 0.3336
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0329 0.0329
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0583 0.0583
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0095 0.1265 0.8431
Echinococcus granulosus zinc finger protein 0.0044 0.0195 0.0195
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.0481 0.1024
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0737 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.0164 0.0232
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0865 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0329 0.0329
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2134 0.3018
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0424 0.0424
Plasmodium falciparum ataxin-2 like protein, putative 0.0057 0.046 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0137 0.2134 0.454
Leishmania major hypothetical protein, conserved 0.0057 0.046 0.436
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0095 0.1265 0.8431
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0076 0.0865 1
Brugia malayi Bromodomain containing protein 0.0169 0.2802 0.5963
Echinococcus multilocularis survival motor neuron protein 1 0.026 0.47 0.47
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.1568 0.3336
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0583 0.0583
Loa Loa (eye worm) hypothetical protein 0.0063 0.0583 0.124
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0076 0.0865 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.01 0.01
Echinococcus granulosus fetal alzheimer antigen falz 0.0051 0.0335 0.0335
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0164 0.0242
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0081 0.0965 0.0965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0329 0.0466
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2134 0.3018
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0424 0.0251
Schistosoma mansoni survival motor neuron protein 0.0053 0.0381 0.0539
Trypanosoma cruzi PAB1-binding protein , putative 0.0057 0.046 0.436
Schistosoma mansoni methyl-cpg binding protein mbd 0.0038 0.0076 0.0108
Echinococcus granulosus neuropeptide receptor A26 0.0513 1 1
Schistosoma mansoni zinc finger protein 0.0044 0.0195 0.0276
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0329 0.0466
Plasmodium falciparum ataxin-2 like protein, putative 0.0057 0.046 1
Brugia malayi Bromodomain containing protein 0.0086 0.1076 0.2289
Echinococcus multilocularis neuropeptide s receptor 0.0513 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0329 0.0701
Brugia malayi mbt repeat family protein 0.0055 0.0424 0.0902
Brugia malayi Cytochrome P450 family protein 0.0058 0.0481 0.1024
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0865 1
Echinococcus multilocularis neuropeptide receptor A26 0.0513 1 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0038 0.0076 0.0108
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2134 0.3018
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0583 0.0824
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0164 0.0242
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0164 0.0242
Loa Loa (eye worm) hypothetical protein 0.0055 0.0424 0.0902
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.0195 0.0195
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2134 0.3018
Brugia malayi hypothetical protein 0.004 0.01 0.0212
Trypanosoma cruzi PAB1-binding protein , putative 0.0057 0.046 0.436
Loa Loa (eye worm) hypothetical protein 0.0086 0.1079 0.2296
Echinococcus granulosus methyl CpG binding domain protein 2 0.0038 0.0076 0.0076
Loa Loa (eye worm) inositol-1 0.0043 0.0164 0.035
Onchocerca volvulus 0.0055 0.0424 0.0251
Brugia malayi hypothetical protein 0.026 0.47 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.0164 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0106 0.1487 1
Echinococcus granulosus tar DNA binding protein 0.0137 0.2134 0.2134
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2134 0.3018
Onchocerca volvulus Huntingtin homolog 0.0135 0.2085 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0842 0.1792
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0424 0.0599
Plasmodium vivax ataxin-2 like protein, putative 0.0057 0.046 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0095 0.1265 0.8431
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0076 0.0865 0.1841
Loa Loa (eye worm) thioredoxin reductase 0.0042 0.0147 0.0313
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0051 0.0335 0.0473
Echinococcus granulosus survival motor neuron protein 1 0.026 0.47 0.47
Schistosoma mansoni hypothetical protein 0.0075 0.0842 0.1191
Schistosoma mansoni bromodomain containing protein 0.0143 0.2251 0.3183
Brugia malayi TAR-binding protein 0.0137 0.2134 0.454
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0042 0.0147 0.0536
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0076 0.0865 0.0865
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0737 0.0737
Echinococcus granulosus transcription factor Dp 1 0.0044 0.0195 0.0195
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0164 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0737 0.1043
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0424 0.0424
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0737 1
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0424 0.0599
Brugia malayi glutathione reductase 0.0042 0.0147 0.0313
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0076 0.0865 0.0865
Onchocerca volvulus Huntingtin homolog 0.0135 0.2085 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0076 0.0163
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0737 0.0737
Echinococcus multilocularis zinc finger protein 0.0044 0.0195 0.0195
Echinococcus multilocularis thioredoxin glutathione reductase 0.0042 0.0159 0.0159
Loa Loa (eye worm) hypothetical protein 0.0135 0.2085 0.4437
Brugia malayi hypothetical protein 0.0057 0.046 0.0979
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0038 0.0076 0.0076
Echinococcus granulosus geminin 0.0373 0.7072 0.7072
Echinococcus granulosus histone lysine methyltransferase setb 0.0038 0.0076 0.0076
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0424 0.0599
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0095 0.1265 0.8431
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0583 0.0583
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0221 0.3884 0.3884
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0381 0.081
Loa Loa (eye worm) hypothetical protein 0.0096 0.128 0.2724
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0051 0.0335 0.0335

Activities

Activity type Activity value Assay description Source Reference
T1/2 (ADMET) = 6 min Half life in human plasma ChEMBL. 19398207

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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