Detailed information for compound 1130217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 649.545 | Formula: C32H44BN7O7
  • H donors: 2 H acceptors: 7 LogP: 3.65 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](B1O[C@H]2[C@](O1)(C)C1CC(C2)C1(C)C)CCCn1ncnc1[N+](=O)[O-])Cc1ccccc1
  • InChi: 1S/C32H44BN7O7/c1-20(41)36-23(16-21-10-6-5-7-11-21)29(43)38-14-8-12-24(38)28(42)37-27(13-9-15-39-30(40(44)45)34-19-35-39)33-46-26-18-22-17-25(31(22,2)3)32(26,4)47-33/h5-7,10-11,19,22-27H,8-9,12-18H2,1-4H3,(H,36,41)(H,37,42)/t22?,23-,24+,25?,26-,27+,32+/m1/s1
  • InChiKey: PUAXFDUBSXIIPX-LGEWQPPBSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL No references
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL No references
Homo sapiens coagulation factor X Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Sodium:solute symporter family protein 0.0408 0.244 1
Echinococcus granulosus snurportin 1 0.0344 0.2032 0.2032
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.013 0.0677 0.0677
Echinococcus multilocularis high affinity choline transporter 1 0.0408 0.244 0.244
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0054 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.0164 0.0673
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0169 0.092 0.092
Loa Loa (eye worm) acetyltransferase 0.0169 0.092 0.377
Echinococcus multilocularis sodium:glucose cotransporter 2 0.1599 1 1
Giardia lamblia Histone acetyltransferase GCN5 0.0045 0.0138 1
Brugia malayi GH02984p 0.0408 0.244 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.061 0.061
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0408 0.244 1
Loa Loa (eye worm) hypothetical protein 0.012 0.061 0.2498
Echinococcus granulosus importin subunit beta 1 0.0032 0.0054 0.0054
Echinococcus granulosus microtubule associated protein 2 0.0803 0.4945 0.4945
Plasmodium vivax importin-beta 2, putative 0.0032 0.0054 0.3287
Echinococcus granulosus histone acetyltransferase KAT2B 0.0164 0.089 0.089
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0138 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0054 1
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0054 0.0054
Schistosoma mansoni importin beta-1 0.0032 0.0054 0.0054
Schistosoma mansoni sodium/solute symporter 0.0408 0.244 0.244
Echinococcus granulosus sodium:myo inositol cotransporter 0.1599 1 1
Schistosoma mansoni hypothetical protein 0.0189 0.1051 0.1051
Plasmodium falciparum importin beta, putative 0.0032 0.0054 0.3911
Loa Loa (eye worm) hypothetical protein 0.0408 0.244 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0344 0.2032 0.8331
Schistosoma mansoni high-affinity choline transporter 0.0408 0.244 0.244
Echinococcus granulosus Na+ dependent nucleoside transporter 0.02 0.1118 0.1118
Entamoeba histolytica hypothetical protein 0.0026 0.0015 0.111
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0138 1
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0015 0.0932
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0015 0.0932
Brugia malayi Trypsin family protein 0.012 0.061 0.2498
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.02 0.1118 0.1118
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.061 0.061
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0017 0.0068
Echinococcus multilocularis geminin 0.0189 0.1051 0.1051
Echinococcus multilocularis snurportin 1 0.0344 0.2032 0.2032
Echinococcus granulosus solute carrier family 5 0.1599 1 1
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.02 0.1118 0.1118
Leishmania major importin beta-1 subunit, putative 0.0026 0.0015 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0054 0.0221
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0054 0.0221
Brugia malayi acetyltransferase, GNAT family protein 0.0169 0.092 0.377
Echinococcus granulosus sodium:glucose cotransporter 2 0.1599 1 1
Schistosoma mansoni hypothetical protein 0.0189 0.1051 0.1051
Onchocerca volvulus 0.012 0.061 0.0443
Echinococcus granulosus solute carrier family 28 0.02 0.1118 0.1118
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0408 0.244 0.244
Echinococcus multilocularis microtubule associated protein 2 0.0803 0.4945 0.4945
Loa Loa (eye worm) hypothetical protein 0.0408 0.244 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.0164 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0015 0.0932
Brugia malayi Importin beta-1 subunit 0.0032 0.0054 0.0221
Echinococcus multilocularis solute carrier family 5 0.1599 1 1
Schistosoma mansoni inositol transporter 0.1599 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.0164 0.0164
Schistosoma mansoni inositol transporter 0.1599 1 1
Loa Loa (eye worm) hypothetical protein 0.012 0.061 0.2498
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.0164 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0015 1
Echinococcus granulosus geminin 0.0189 0.1051 0.1051
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.0164 0.0673
Echinococcus multilocularis sodium:myo inositol cotransporter 0.1599 1 1
Schistosoma mansoni hypothetical protein 0.0344 0.2032 0.2032
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.0164 1
Echinococcus granulosus high affinity choline transporter 1 0.0408 0.244 0.244
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0408 0.244 0.244
Schistosoma mansoni microtubule-associated protein tau 0.0803 0.4945 0.4945
Echinococcus multilocularis solute carrier family 28 0.02 0.1118 0.1118
Brugia malayi RNA, U transporter 1 0.0092 0.0431 0.1767
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0169 0.092 0.092
Onchocerca volvulus 0.0408 0.244 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0017 0.0068

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 199 nM Tested for the binding affinity against thrombin ChEMBL. No reference
Ki (binding) > 1200 nM Tested for selectivity against trypsin ChEMBL. No reference
Ki (binding) > 6000 nM Tested for selectivity against Coagulation factor X 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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