Detailed information for compound 57016

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.443 | Formula: C29H39BN2O3
  • H donors: 2 H acceptors: 1 LogP: 5.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC[C@@H](B1O[C@H]2[C@](O1)(C)C1CC(C2)C1(C)C)NC(=O)c1ccc(cc1C)c1ccccc1
  • InChi: 1S/C29H39BN2O3/c1-19-16-21(20-10-6-5-7-11-20)13-14-23(19)27(33)32-26(12-8-9-15-31)30-34-25-18-22-17-24(28(22,2)3)29(25,4)35-30/h5-7,10-11,13-14,16,22,24-26H,8-9,12,15,17-18,31H2,1-4H3,(H,32,33)/t22?,24?,25-,26+,29+/m1/s1
  • InChiKey: ZKYMRBXSSAZLLC-WZNGLVLTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL No references

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
Leishmania major hypothetical protein, conserved 0.0021 0.1052 1
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0019 0.0846 0.0928
Trichomonas vaginalis 1-phosphatidylinositol phosphodiesterase, putative 0.0007 0 0.5
Trichomonas vaginalis 1-phosphatidylinositol phosphodiesterase, putative 0.0007 0 0.5
Leishmania major phosphatidylinositol-specific phospholipase-like protein 0.0018 0.0767 0.7285
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.1052 1
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0018 0.0767 0.084
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.1052 1
Leishmania major phospholipase c-like protein 0.0019 0.0846 0.8042
Onchocerca volvulus 0.0021 0.1052 1
Onchocerca volvulus 0.0019 0.0846 0.8042
Schistosoma mansoni phospholipase C beta 0.0018 0.0767 0.0767
Brugia malayi Protein kinase domain containing protein 0.0021 0.1052 0.1154
Brugia malayi Kringle domain containing protein 0.0021 0.1052 0.1154
Schistosoma mansoni hypothetical protein 0.0021 0.1052 0.1052
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.1052 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.1052 0.1154
Loa Loa (eye worm) hypothetical protein 0.0021 0.1052 0.1154
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0019 0.0846 0.0928
Loa Loa (eye worm) Plcb4 protein 0.0018 0.0767 0.084
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0139 0.997 0.997
Loa Loa (eye worm) hypothetical protein 0.0018 0.0767 0.084
Trypanosoma brucei phosphoinositide-specific phospholipase C 0.0019 0.0846 1
Giardia lamblia Hypothetical protein 0.0057 0.3758 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0846 0.0928
Loa Loa (eye worm) hypothetical protein 0.0019 0.0846 0.0928
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0011 0.0288 0.0288
Treponema pallidum 5'-nucleotidase (ushA) 0.014 1 0.5
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0057 0.3788 0.3214
Onchocerca volvulus 0.0019 0.0846 0.8042
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0128 0.9122 1
Brugia malayi phospholipase C homolog 0.0011 0.0288 0.0316
Toxoplasma gondii kringle domain-containing protein 0.0021 0.1052 0.0225
Brugia malayi Variant SH3 domain containing protein 0.0128 0.9122 1
Leishmania major phosphoinositide-specific phospholipase C, putative 0.0018 0.0767 0.7285
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.014 1 1
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0018 0.0767 0.084
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.1052 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.1052 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 26 nM Inhibition of thrombin ChEMBL. No reference
Ki (binding) = 26 nM Inhibition of thrombin 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.