Detailed information for compound 1260381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 838.682 | Formula: C39H45BF2N6O10S
  • H donors: 5 H acceptors: 8 LogP: 2.85 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cc2B(O)OC(c2cc1F)C)N[C@H]1CCCCC/C=C\[C@H]2[C@](NC(=O)C3N(C1=O)C[C@@H](C3)OC(=O)N1Cc3c(C1)cccc3F)(C2)C(=O)NS(=O)(=O)C1CC1
  • InChi: 1S/C39H45BF2N6O10S/c1-21-26-15-30(42)32(16-28(26)40(54)58-21)44-37(52)43-31-11-6-4-2-3-5-9-23-17-39(23,36(51)46-59(55,56)25-12-13-25)45-34(49)33-14-24(19-48(33)35(31)50)57-38(53)47-18-22-8-7-10-29(41)27(22)20-47/h5,7-10,15-16,21,23-25,31,33,54H,2-4,6,11-14,17-20H2,1H3,(H,45,49)(H,46,51)(H2,43,44,52)/b9-5-/t21?,23-,24-,31+,33?,39-/m1/s1
  • InChiKey: DKXHLSVUAIHHJL-BYKIEKPJSA-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
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0102 0.0487
Toxoplasma gondii kinesin motor domain-containing protein 0.0105 0.1038 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0512 0.051
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0188 0.1022
Brugia malayi jmjC domain containing protein 0.0036 0.0152 0.0801
Echinococcus multilocularis GPCR, family 2 0.0032 0.0102 0.0028
Echinococcus multilocularis dna polymerase eta 0.0064 0.051 0.0439
Trypanosoma brucei unspecified product 0.0026 0.0037 0.0722
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.0174 0.1673
Mycobacterium leprae conserved hypothetical protein 0.0024 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0188 0.3689
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.0924 0.0856
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0023 0.0225
Brugia malayi TAR-binding protein 0.0064 0.0512 0.3029
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0188 0.0115
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0152 0.0079
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0102 0.0028
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0074 0.0712
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.123 0.748
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0188 0.3387
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0038 0.0188 1
Trypanosoma brucei DNA polymerase eta, putative 0.0064 0.051 1
Leishmania major hypothetical protein, conserved 0.0025 0.0023 0.0458
Leishmania major DNA polymerase eta, putative 0.0037 0.0174 0.3406
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0023 0.0225
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Brugia malayi MH2 domain containing protein 0.012 0.123 0.748
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.0188 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0341 0.1968
Onchocerca volvulus 0.0084 0.0765 0.4427
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0152 0.0079
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0188 0.1022
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0102 0.0028
Plasmodium vivax kinesin-5 0.0105 0.1038 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0188 0.3689
Brugia malayi jmjC domain containing protein 0.0096 0.0924 0.5582
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0512 0.3029
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0152 0.0091
Giardia lamblia Kinesin-5 0.0105 0.1038 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0074 0.0712
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0084 0.0765 0.0805
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.0174 0.309
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0023 0.0458
Brugia malayi ImpB/MucB/SamB family protein 0.0064 0.051 0.3018
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Brugia malayi Bromodomain containing protein 0.0029 0.0074 0.0314
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0102 0.0487
Echinococcus granulosus jumonji domain containing protein 0.0041 0.022 0.0147
Leishmania major DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0188 0.0133
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0037 0.0722
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0568 0.3375
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0188 0.3689
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0023 0.0225
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.0188 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0188 0.0115
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0512 0.0441
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0037 0.0722
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0074 0.0314
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0188 0.3387
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0084 0.0765 0.4602
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0024 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0038 0.0188 0.1185
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.022 0.0147
Brugia malayi RNA binding protein 0.0064 0.0512 0.3029
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0512 0.051
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0188 0.3387
Loa Loa (eye worm) hypothetical protein 0.0152 0.1636 1
Brugia malayi Kinesin motor domain containing protein 0.0105 0.1038 0.6294
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0188 0.3689
Leishmania major DNA polymerase eta, putative 0.0064 0.051 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0023 0.0225
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0286 0.1631
Schistosoma mansoni hypothetical protein 0.0032 0.0102 0.0033
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0512 0.3029
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0286 0.0214
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0286 0.0214
Schistosoma mansoni hypothetical protein 0.0171 0.1871 0.2093
Brugia malayi PHD-finger family protein 0.0029 0.0074 0.0314
Echinococcus granulosus GPCR family 2 0.0032 0.0102 0.0028
Trypanosoma brucei unspecified product 0.0026 0.0037 0.0722
Echinococcus multilocularis kinesin family 1 0.0811 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0064 0.051 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0037 0.0722
Loa Loa (eye worm) hypothetical protein 0.01 0.0969 0.5863
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.0969 0.5863
Loa Loa (eye worm) RNA binding protein 0.0064 0.0512 0.3029
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0512 0.3029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0286 0.0247
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0286 0.0247
Echinococcus granulosus dna polymerase eta 0.0064 0.051 0.0439
Loa Loa (eye worm) kinesin-like protein KLP2 0.0105 0.1038 0.6294
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0024 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.0969 0.5863
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0286 0.0214
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0512 0.051
Schistosoma mansoni DNA polymerase eta 0.0064 0.051 0.0508
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0188 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0188 0.1812
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0152 0.0801
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0188 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0084 0.0765 0.0697
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0152 0.0091
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0102 0.0028
Echinococcus granulosus dna polymerase kappa 0.0038 0.0188 0.0115
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0672 0.0697
Schistosoma mansoni hypothetical protein 0.0032 0.0102 0.0033
Trypanosoma brucei unspecified product 0.0038 0.0188 0.3689
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0286 0.0247
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0102 0.0028
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0188 0.3387
Brugia malayi hypothetical protein 0.0152 0.1636 1
Schistosoma mansoni hypothetical protein 0.0032 0.0102 0.0033
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0074 0.0712
Entamoeba histolytica kinesin, putative 0.0105 0.1038 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0286 0.1631
Echinococcus multilocularis geminin 0.0171 0.1871 0.1811
Onchocerca volvulus 0.0152 0.1636 1
Schistosoma mansoni hypothetical protein 0.0706 0.8662 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0102 0.0487
Echinococcus granulosus L aminoadipate semialdehyde 0.0084 0.0765 0.0697
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0472 0.2779
Echinococcus granulosus tar DNA binding protein 0.0064 0.0512 0.0441
Echinococcus granulosus geminin 0.0171 0.1871 0.1811
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.0188 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0568 0.3375
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.0969 0.5863
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Schistosoma mansoni hypothetical protein 0.0171 0.1871 0.2093
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0512 0.051
Schistosoma mansoni hypothetical protein 0.0068 0.0568 0.0575
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0188 0.0133
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0286 0.0214
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.123 0.748
Loa Loa (eye worm) hypothetical protein 0.0084 0.0765 0.4602
Loa Loa (eye worm) hypothetical protein 0.0029 0.0074 0.0314
Schistosoma mansoni kinesin eg-5 0.0105 0.1038 0.1123
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0188 0.0115
Plasmodium falciparum kinesin-5 0.0105 0.1038 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.051 0.3018
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689
Plasmodium falciparum phd finger protein, putative 0.0029 0.0074 0.0712
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0102 0.0487
Schistosoma mansoni hypothetical protein 0.0032 0.0102 0.0033
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.0924 0.0856
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0512 0.051
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0188 0.3689

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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