Detailed information for compound 49354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.229 | Formula: C11H14F2N5O6P
  • H donors: 4 H acceptors: 7 LogP: -2.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1C(O)C(OC1n1cnc2c1ncnc2N)COP(=O)(C(F)F)O
  • InChi: 1S/C11H14F2N5O6P/c12-11(13)25(21,22)23-1-4-6(19)7(20)10(24-4)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10-11,19-20H,1H2,(H,21,22)(H2,14,15,16)
  • InChiKey: NIPHVIZYCOBCMO-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
Echinococcus granulosus ryanodine receptor 44f 0.0091 0.1504 0.1504
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0695 0.1729
Echinococcus multilocularis geminin 0.0512 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.1637 0.1637
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0386 0.0801
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0171 0.0171
Brugia malayi cation channel family protein 0.0195 0.3594 0.9483
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0386 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0107 0.0107
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0107 0.0107
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1637 0.1637
Schistosoma mansoni hypothetical protein 0.0362 0.697 0.697
Trichomonas vaginalis esterase, putative 0.0036 0.0386 0.0782
Echinococcus granulosus dna polymerase kappa 0.0019 0.0049 0.0049
Brugia malayi Importin beta-1 subunit 0.0034 0.0351 0.081
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0386 0.1888
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0258 0.4225
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0025 0.0171 0.0259
Leishmania major hypothetical protein, conserved 0.0036 0.0386 0.3088
Toxoplasma gondii ABC1 family protein 0.0036 0.0386 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.1637 0.2335
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0386 0.0386
Loa Loa (eye worm) MIR domain-containing protein 0.002 0.007 0.0083
Entamoeba histolytica MIR domain protein 0.002 0.007 0.1226
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0025 0.0171 0.0686
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0171 0.0171
Brugia malayi beta-lactamase 0.0036 0.0386 0.0901
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0368 0.0368
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0386 0.0386
Trichomonas vaginalis mannosyltransferase 1, putative 0.002 0.007 0.0049
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0258 0.0258
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0386 0.1888
Mycobacterium ulcerans beta-lactamase 0.0036 0.0386 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0386 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.3787 0.5425
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.1637 0.1637
Schistosoma mansoni bromodomain containing protein 0.0061 0.0901 0.0901
Brugia malayi hypothetical protein 0.0025 0.0165 0.0312
Loa Loa (eye worm) hypothetical protein 0.0041 0.0499 0.07
Loa Loa (eye worm) hypothetical protein 0.0068 0.1047 0.1487
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0386 0.0782
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0386 0.0782
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0362 0.697 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0386 0.0801
Schistosoma mansoni importin beta-1 0.0034 0.0351 0.0351
Loa Loa (eye worm) ryanodine receptor 0.0034 0.0361 0.0501
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0046 0.0591 0.0591
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0386 0.0537
Loa Loa (eye worm) hypothetical protein 0.0025 0.0165 0.022
Schistosoma mansoni DNA polymerase eta 0.0019 0.0049 0.0049
Echinococcus granulosus stromal cell derived factor 2 0.002 0.007 0.007
Echinococcus granulosus dna polymerase eta 0.0019 0.0049 0.0049
Onchocerca volvulus 0.0178 0.3252 0.7425
Echinococcus granulosus importin subunit beta 1 0.0034 0.0351 0.0351
Brugia malayi Pre-SET motif family protein 0.0204 0.3787 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0046 0.0591 0.0591
Brugia malayi RNA, U transporter 1 0.0096 0.1613 0.4184
Loa Loa (eye worm) beta-lactamase 0.0036 0.0386 0.0537
Onchocerca volvulus 0.0036 0.0386 0.0737
Loa Loa (eye worm) hypothetical protein 0.0036 0.0386 0.0537
Mycobacterium ulcerans lipase LipD 0.0036 0.0386 1
Brugia malayi beta-lactamase family protein 0.0036 0.0386 0.0901
Echinococcus multilocularis ryanodine receptor 44f 0.0091 0.1504 0.1504
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0386 0.0782
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0351 0.1698
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0695 0.1729
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0107 0.1833 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0258 0.0258
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0386 0.0782
Schistosoma mansoni hypothetical protein 0.0512 1 1
Leishmania major importin beta-1 subunit, putative 0.0027 0.0222 0.1591
Loa Loa (eye worm) hypothetical protein 0.0034 0.0351 0.0488
Plasmodium falciparum importin beta, putative 0.0034 0.0351 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0386 0.0801
Brugia malayi Pre-SET motif family protein 0.0029 0.0258 0.0561
Loa Loa (eye worm) hypothetical protein 0.0036 0.0386 0.0537
Brugia malayi MIR domain containing protein 0.002 0.007 0.0057
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0107 0.0107
Mycobacterium ulcerans hypothetical protein 0.0036 0.0386 1
Brugia malayi PHD-finger family protein 0.0024 0.0153 0.028
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0386 0.0801
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0351 0.1698
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0025 0.0171 0.0259
Loa Loa (eye worm) hypothetical protein 0.0019 0.0049 0.0053
Schistosoma mansoni zinc finger protein 0.0019 0.0049 0.0049
Schistosoma mansoni ryanodine receptor related 0.0127 0.2236 0.2236
Schistosoma mansoni hypothetical protein 0.0035 0.037 0.037
Echinococcus granulosus histone lysine methyltransferase setb 0.0046 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0039 0.0462 0.0647
Loa Loa (eye worm) hypothetical protein 0.0178 0.3252 0.4657
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0222 0.0403
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0832 0.0832
Mycobacterium tuberculosis Conserved protein 0.0036 0.0386 0.0801
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1637 0.1637
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0386 1
Onchocerca volvulus 0.0036 0.0386 0.0737
Echinococcus multilocularis ryanodine receptor 44f 0.0071 0.1093 0.1093
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.1637 0.1637
Leishmania major hypothetical protein, conserved 0.0025 0.0165 0.1069
Onchocerca volvulus 0.0036 0.0386 0.0737
Leishmania major GTP-binding protein, putative 0.0025 0.0171 0.1121
Schistosoma mansoni ran 0.0025 0.0171 0.0171
Loa Loa (eye worm) hypothetical protein 0.0036 0.0386 0.0537
Loa Loa (eye worm) hypothetical protein 0.0122 0.2121 0.3031
Loa Loa (eye worm) PHD-finger family protein 0.002 0.007 0.0083
Echinococcus multilocularis zinc finger protein 0.0019 0.0049 0.0049
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0386 0.0801
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0025 0.0171 1
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0386 0.1888
Loa Loa (eye worm) hypothetical protein 0.0036 0.0386 0.0537
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0049 0.0049
Echinococcus multilocularis stromal cell derived factor 2 0.002 0.007 0.007
Brugia malayi hypothetical protein 0.0178 0.3252 0.857
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0171 0.0228
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0351 0.0351
Echinococcus granulosus zinc finger protein 0.0019 0.0049 0.0049
Brugia malayi Bromodomain containing protein 0.0072 0.113 0.2893
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0165 0.0654
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0049 0.0053
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0034 0.0361 0.0361
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0386 0.0801
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0049 0.0049
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0049 0.0049
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0165 0.0654
Loa Loa (eye worm) hypothetical protein 0.0091 0.1504 0.2144
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0386 0.0386
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0171 0.0327
Loa Loa (eye worm) hypothetical protein 0.0124 0.2169 0.3099
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0386 0.0386
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0222 0.0403
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0046 0.0591 0.0591
Mycobacterium tuberculosis Conserved protein 0.0036 0.0386 0.0801
Entamoeba histolytica Ran family GTPase 0.0025 0.0171 0.7049
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0386 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0591 0.0832
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0158 0.2862 0.2862
Onchocerca volvulus 0.0232 0.4356 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0049 0.0049
Mycobacterium leprae Probable lipase LipE 0.0036 0.0386 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0832 0.0832
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0171 0.0686
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.1637 0.1637
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.002 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0036 0.0386 0.0537
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0386 0.0801
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0104 0.1757 0.1757
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0237 0.0237
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.1637 0.1637
Loa Loa (eye worm) hypothetical protein 0.0035 0.037 0.0514
Trichomonas vaginalis ran, putative 0.0025 0.0171 0.0284
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0165 0.0654
Loa Loa (eye worm) hypothetical protein 0.0037 0.0416 0.058
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0222 0.0973
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0351 0.8456
Onchocerca volvulus 0.0029 0.0258 0.044
Loa Loa (eye worm) hypothetical protein 0.0036 0.0386 0.0537
Entamoeba histolytica hypothetical protein 0.0027 0.0222 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0258 0.0258
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.4255 1
Plasmodium vivax importin-beta 2, putative 0.0034 0.0351 0.8456
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0051 0.0695 0.0981
Schistosoma mansoni hypothetical protein 0.0512 1 1
Schistosoma mansoni ran 0.0025 0.0171 0.0171
Echinococcus granulosus snurportin 1 0.0362 0.697 0.697
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0695 0.0981
Echinococcus multilocularis snurportin 1 0.0362 0.697 0.697
Echinococcus multilocularis dna polymerase eta 0.0019 0.0049 0.0049
Trichomonas vaginalis set domain proteins, putative 0.0232 0.4356 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0025 0.0171 0.0306
Echinococcus granulosus ryanodine receptor 44f 0.0071 0.1093 0.1093
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0386 0.0782
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.1637 0.4248
Leishmania major hypothetical protein, conserved 0.0073 0.114 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0222 0.0403
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0386 0.0901
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0127 0.2236 0.5851
Brugia malayi Bromodomain containing protein 0.0037 0.0414 0.0978
Plasmodium vivax SET domain protein, putative 0.0029 0.0258 0.4225
Loa Loa (eye worm) hypothetical protein 0.0104 0.1757 0.2508
Brugia malayi beta-lactamase family protein 0.0036 0.0386 0.0901
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0025 0.0171 0.0686
Schistosoma mansoni hypothetical protein 0.002 0.007 0.007
Mycobacterium tuberculosis Conserved protein 0.0036 0.0386 0.0801
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.037 0.0859
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0368 0.0368
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0107 0.1833 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 0 ug ml-1 The compound were evaluated as inhibitor of recombinant HIV-l reverse transcriptase; Not tested ChEMBL. No reference
IC50 (binding) > 400 ug ml-1 Inhibitor of avian myeloblastosis virus AMV reverse transcriptase ChEMBL. No reference

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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