Detailed information for compound 282851

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.423 | Formula: C26H38BN5O3
  • H donors: 2 H acceptors: 3 LogP: 3.67 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC[C@H](B1O[C@H]2[C@@](O1)(C)[C@@H]1C[C@@H](C2)C1(C)C)NC(=O)Cn1ncnc1Cc1ccccc1
  • InChi: 1S/C26H38BN5O3/c1-25(2)19-14-20(25)26(3)21(15-19)34-27(35-26)22(11-7-8-12-28)31-24(33)16-32-23(29-17-30-32)13-18-9-5-4-6-10-18/h4-6,9-10,17,19-22H,7-8,11-16,28H2,1-3H3,(H,31,33)/t19?,20?,21-,22+,26+/m1/s1
  • InChiKey: PQXZVUNEUASEBX-OFWKLGLXSA-N  

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
Loa Loa (eye worm) calpain family protein 1 0.0063 0.007 0.0723
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.001 0.0104
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.001 0.0104
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.0031 0.0323
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0007 0.0068
Brugia malayi Fibronectin type III domain containing protein 0.0019 0.0006 0.0064
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0048 0.0503
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0019 0.0006 0.0064
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0007 0.0068
Trypanosoma cruzi folylpolyglutamate synthetase 0.0693 0.0962 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.2089 0.2941 0.2941
Schistosoma mansoni hypothetical protein 0.0021 0.001 0.0104
Schistosoma mansoni hypothetical protein 0.0081 0.0095 0.0989
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0028 0.0028
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0036 0.0031 0.0031
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0007 0.0068
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0693 0.0962 1
Brugia malayi calpain 5 0.0019 0.0007 0.0068
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0081 0.0095 0.0989
Plasmodium vivax calpain, putative 0.0019 0.0007 0.0068
Loa Loa (eye worm) hypothetical protein 0.0019 0.0006 0.0064
Brugia malayi calpain family protein 1 0.0063 0.007 0.0723
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0048 0.0503
Mycobacterium tuberculosis Possible ligase 0.0693 0.0962 0.0962
Echinococcus multilocularis Immunoglobulin 0.0019 0.0006 0.0056
Loa Loa (eye worm) hypothetical protein 0.0036 0.0031 0.0323
Loa Loa (eye worm) hypothetical protein 0.0021 0.001 0.0104
Loa Loa (eye worm) hypothetical protein 0.0019 0.0006 0.0064
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0124 0.0155 0.1614
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0081 0.0095 0.0989
Loa Loa (eye worm) hypothetical protein 0.0063 0.007 0.0723
Echinococcus multilocularis calpain family protein 1, d 0.0044 0.0043 0.0387
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.2089 0.2941 0.2919
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.4094 0.5782 0.5782
Loa Loa (eye worm) calpain family protein 1 0.0044 0.0043 0.0446
Schistosoma mansoni vesicular amine transporter 0.0019 0.0006 0.0064
Trypanosoma brucei antigen, putative 0.0019 0.0007 0.0068
Schistosoma mansoni hypothetical protein 0.0081 0.0095 0.0989
Loa Loa (eye worm) hypothetical protein 0.0036 0.0031 0.0323
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0048 0.0048
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0019 0.0006 0.0064
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0048 0.0503
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0007 0.0068
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0007 0.0068
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0048 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0302 0.0408 0.4244
Schistosoma mansoni Mername-AA248 (C02 family) 0.0019 0.0007 0.0068
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0019 0.0006 0.0056
Loa Loa (eye worm) hypothetical protein 0.0036 0.0031 0.0323
Echinococcus multilocularis hypothetical protein 0.0019 0.0007 0.0059
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0693 0.0962 1
Brugia malayi Protein kinase domain containing protein 0.0024 0.0014 0.0145
Loa Loa (eye worm) hypothetical protein 0.0048 0.0048 0.0503
Loa Loa (eye worm) hypothetical protein 0.0081 0.0095 0.0989
Schistosoma mansoni calpain-7 (C02 family) 0.0019 0.0007 0.0068
Leishmania major kinesin, putative 0.0019 0.0007 0.0068
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0048 0.0048
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0693 0.0962 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0028 0.0028
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0007 0.0068
Trypanosoma cruzi kinesin, putative 0.0019 0.0007 0.0068
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.0031 0.0323
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.4094 0.5782 0.4025
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.001 0.0104
Echinococcus multilocularis roundabout 2 0.0029 0.0021 0.0193
Echinococcus multilocularis calpain 7 (C02 family) 0.0019 0.0007 0.0059
Echinococcus granulosus defective proboscis extension response 0.0019 0.0006 0.0064
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0006 0.0064
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.2089 0.2941 0.2941
Echinococcus granulosus twitchin 0.0023 0.0013 0.0134
Trypanosoma cruzi kinesin, putative 0.0019 0.0007 0.0068
Onchocerca volvulus Tyrosine kinase homolog 0.0282 0.038 0.3952
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0048 0.0048
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0028 0.0028
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0048 0.0503
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0048 0.0048
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0007 0.0068
Entamoeba histolytica calpain large subunit domain III containing protein 0.0019 0.0007 0.136
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.2089 0.2941 0.2941
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0048 0.0503
Mycobacterium ulcerans hypothetical protein 0.0048 0.0048 0.0048
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0081 0.0095 0.0989
Loa Loa (eye worm) hypothetical protein 0.0036 0.0031 0.0323
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0693 0.0962 0.8675
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0693 0.0962 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0048 0.0048
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.2089 0.2941 0.2941
Schistosoma mansoni nephrin 0.0023 0.0013 0.0134
Loa Loa (eye worm) hypothetical protein 0.0044 0.0043 0.0446
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0048 0.0048
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0007 0.0068
Loa Loa (eye worm) hypothetical protein 0.0019 0.0006 0.0064
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0007 0.0068
Schistosoma mansoni apoptosis regulator bax 0.0081 0.0095 0.0989
Echinococcus multilocularis calpain 5 0.0019 0.0007 0.0059
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.0031 0.0031
Echinococcus granulosus calpain 5 0.0019 0.0007 0.0068
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0007 0.0068
Echinococcus multilocularis calpain 0.0019 0.0007 0.0059
Schistosoma mansoni hypothetical protein 0.0081 0.0095 0.0989
Loa Loa (eye worm) hypothetical protein 0.0048 0.0048 0.0503
Brugia malayi hypothetical protein 0.0019 0.0006 0.0064
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0693 0.0962 0.8675
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0693 0.0962 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0048 0.0048
Loa Loa (eye worm) FolC protein 0.0693 0.0962 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.7069 1 1
Echinococcus multilocularis raf serine:threonine protein kinase 0.0217 0.0287 0.2592
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.7069 1 1
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0693 0.0962 0.0962
Echinococcus granulosus raf serine:threonine protein kinase 0.0217 0.0287 0.2988
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0048 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0019 0.0007 0.0068
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 0.0074 0.0771
Loa Loa (eye worm) hypothetical protein 0.0044 0.0043 0.0446
Echinococcus granulosus roundabout 2 0.0029 0.0021 0.0223
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.001 0.0104
Onchocerca volvulus 0.0044 0.0043 0.0446
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.4094 0.5782 0.5782
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.2089 0.2941 0.2919
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0019 0.0006 0.0064
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.7069 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.4094 0.5782 0.5333
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.7069 1 1
Echinococcus granulosus calpain 0.0019 0.0007 0.0068
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0067 0.0074 0.0669
Loa Loa (eye worm) TK/ROR protein kinase 0.0029 0.0021 0.0214
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0007 0.0068
Brugia malayi calpain 7 0.0019 0.0007 0.0068
Echinococcus multilocularis neuroglian 0.0023 0.0013 0.0116
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0223
Entamoeba histolytica protein kinase, putative 0.0019 0.0007 0.136
Echinococcus granulosus Immunoglobulin 0.0019 0.0006 0.0064
Schistosoma mansoni calpain (C02 family) 0.0019 0.0007 0.0068
Trypanosoma brucei kinesin, putative 0.0019 0.0007 0.0068
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0081 0.0095 0.0858
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0007 0.0068
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0693 0.0962 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0048 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0006 0.0064
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0007 0.0068
Toxoplasma gondii kringle domain-containing protein 0.0021 0.001 0.0104
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.4094 0.5782 0.4025
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0693 0.0962 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0007 0.0068
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.2089 0.2941 0.2189
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0693 0.0962 1
Echinococcus granulosus calpain A 0.0019 0.0007 0.0068
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0048 0.0048
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.001 0.0091
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0048 0.0048
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0081 0.0095 0.0858
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0081 0.0095 0.0989
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.7069 1 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0019 0.0007 0.0068
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.007 0.0723
Brugia malayi Immunoglobulin I-set domain containing protein 0.0302 0.0408 0.4244
Schistosoma mansoni folylpolyglutamate synthase 0.0693 0.0962 1
Onchocerca volvulus 0.0275 0.037 0.3842
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0693 0.0962 1
Echinococcus multilocularis Immunoglobulin 0.0019 0.0006 0.0056
Echinococcus granulosus calpain A 0.0067 0.0074 0.0771
Loa Loa (eye worm) hypothetical protein 0.0063 0.007 0.0723
Brugia malayi Raf kinase 0.0209 0.0277 0.2877
Brugia malayi FolC bifunctional protein 0.0693 0.0962 1
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0007 0.0068
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0797 0.1109 1
Loa Loa (eye worm) calpain 5 0.0019 0.0007 0.0068
Loa Loa (eye worm) raf kinase 0.0214 0.0284 0.2947
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0025 0.0015 0.0153
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0067 0.0074 0.0771
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0067 0.0074 0.0771
Echinococcus multilocularis calpain A 0.0067 0.0074 0.0669
Loa Loa (eye worm) apoptosis regulator protein 0.0081 0.0095 0.0989
Echinococcus granulosus neuroglian 0.0023 0.0013 0.0134
Brugia malayi Kringle domain containing protein 0.0021 0.001 0.0104
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.4094 0.5782 0.5769
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0007 0.0068
Loa Loa (eye worm) hypothetical protein 0.0019 0.0006 0.0064
Onchocerca volvulus 0.0021 0.001 0.0104
Loa Loa (eye worm) hypothetical protein 0.0036 0.0031 0.0323
Loa Loa (eye worm) hypothetical protein 0.0025 0.0015 0.0153
Leishmania major folylpolyglutamate synthetase 0.0693 0.0962 1
Brugia malayi calpain family protein 1 0.0063 0.007 0.0723
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0048 0.0048
Schistosoma mansoni calpain C (C02 family) 0.0019 0.0007 0.0068
Schistosoma mansoni cell adhesion molecule 0.0025 0.0015 0.0153
Leishmania major hypothetical protein, conserved 0.0021 0.001 0.0104
Loa Loa (eye worm) calpain 0.0019 0.0007 0.0068
Schistosoma mansoni serine/threonine protein kinase 0.0217 0.0287 0.2988
Onchocerca volvulus 0.0048 0.0048 0.0503
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0007 0.0068
Echinococcus granulosus calpain 7 C02 family 0.0019 0.0007 0.0068
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0048 0.0503
Loa Loa (eye worm) hypothetical protein 0.0029 0.0021 0.0223
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0028 0.0028
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0007 0.0068
Mycobacterium leprae possible ligase 0.0693 0.0962 0.0962
Loa Loa (eye worm) hypothetical protein 0.0048 0.0048 0.0503

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 31 nM Inhibition against human thrombin ChEMBL. 9871540
Ki (functional) = 2500 nM Concentration of the compound necessary to double the time required for clot formation induced by the addition of 4 NIH u/mL (final concentration) bovine thrombin. ChEMBL. 9871540

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

1 literature reference was collected for this gene.

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