Detailed information for compound 1639715

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 821.987 | Formula: C43H51N9O6S
  • H donors: 6 H acceptors: 6 LogP: 1.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C1NCc2cccc(c2)C[C@H](NC(=O)[C@@H](Cc2cc(CNC(=O)CN3CCN(C1)CC3)ccc2)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(=N)N
  • InChi: 1S/C43H51N9O6S/c44-41(45)36-14-12-30(13-15-36)24-48-42(55)37-22-32-8-4-10-34(20-32)25-46-39(53)27-51-16-18-52(19-17-51)28-40(54)47-26-35-11-5-9-33(21-35)23-38(43(56)49-37)50-59(57,58)29-31-6-2-1-3-7-31/h1-15,20-21,37-38,50H,16-19,22-29H2,(H3,44,45)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t37-,38+/m0/s1
  • InChiKey: UPFBONOEYAFXQG-QPPIDDCLSA-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 protein C (inactivator of coagulation factors Va and VIIIa) Starlite/ChEMBL References
Homo sapiens plasminogen Starlite/ChEMBL References
Homo sapiens kallikrein B, plasma (Fletcher factor) 1 Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Echinococcus multilocularis glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Echinococcus granulosus enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Get druggable targets OG5_136757 All targets in OG5_136757
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
Toxoplasma gondii PAN domain-containing protein 0.0373 0.537 1
Loa Loa (eye worm) hypothetical protein 0.0248 0.3304 0.3304
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0654 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0051 0.0043 0.0043
Onchocerca volvulus 0.0048 0 0.5
Echinococcus multilocularis enteropeptidase 0.0063 0.0257 0.0257
Echinococcus granulosus glycoprotein Antigen 5 0.0063 0.0257 0.0257
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0063 0.0257 0.0261
Echinococcus multilocularis glycoprotein Antigen 5 0.0063 0.0257 0.0257
Loa Loa (eye worm) TK/ABL protein kinase 0.0654 1 1
Echinococcus granulosus Mastin 0.0063 0.0257 0.0257
Brugia malayi Tyrosine-protein kinase abl-1 0.0397 0.5752 1
Toxoplasma gondii PAN domain-containing protein 0.0373 0.537 1
Echinococcus granulosus enteropeptidase 0.0063 0.0257 0.0257
Echinococcus multilocularis tyrosine protein kinase Abl 0.0267 0.3609 0.3609
Brugia malayi Protein kinase domain containing protein 0.0051 0.0043 0.0075
Brugia malayi Tyrosine-protein kinase abl-1 0.0267 0.3609 0.6274
Schistosoma mansoni tyrosine kinase 0.0645 0.9845 1
Leishmania major hypothetical protein, conserved 0.0048 0 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0048 0 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0048 0 0.5
Echinococcus multilocularis Mastin 0.0063 0.0257 0.0257

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.1 nM Inhibition of plasmin by dixon plot method ChEMBL. 22276953
Ki (binding) = 4.9 nM BindingDB_Patents: Enzyme Assay. The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)), using a microplate reader (Multiscan Ascent, Thermo Scientific) at 405 nm. The reactions to determine the inhibition of human plasmin and human plasma kallikrein were carried out at 25° C. in 200 µl 50 mM Tris×HCl buffer pH 8.0 (containing 0.154 M NaCl, 2% ethanol and inhibitor in appropriate concentrations) and 25 µl substrate solution. Reactions were started by addition of 50 µl of enzyme solution. ChEMBL. No reference
Ki (binding) = 7.2 nM Inhibition of thrombin by dixon plot method ChEMBL. 22276953
Ki (binding) = 9.1 nM Enzyme Assay BINDINGDB. No reference
Ki (binding) = 21 nM Inhibition of factor 10a by dixon plot method ChEMBL. 22276953
Ki (binding) = 25.3 nM Inhibition of plasma kallikrein by dixon plot method ChEMBL. 22276953
Ki (binding) = 26.3 nM BindingDB_Patents: Enzyme Assay. The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)), using a microplate reader (Multiscan Ascent, Thermo Scientific) at 405 nm. The reactions to determine the inhibition of human plasmin and human plasma kallikrein were carried out at 25° C. in 200 uL 50 mM Tris×HCl buffer pH 8.0 (containing 0.154 M NaCl, 2% ethanol and inhibitor in appropriate concentrations) and 25 uL substrate solution. Reactions were started by addition of 50 uL of enzyme solution. ChEMBL. No reference
Ki (binding) = 31.6 nM Enzyme Assay BINDINGDB. No reference
Ki (binding) = 48 nM Inhibition of activated protein C by dixon plot method ChEMBL. 22276953

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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