Detailed information for compound 943904

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 638.476 | Formula: C28H31BrF3N5O4
  • H donors: 5 H acceptors: 5 LogP: 1.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1nc(c([nH]1)Br)c1ccc(cc1)C(=O)N)Cc1ccccc1
  • InChi: 1S/C26H30BrN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1
  • InChiKey: DTJLQSIMCTZPDP-KXGBIOHPSA-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 coagulation factor VII (serum prothrombin conversion accelerator) Starlite/ChEMBL References
Homo sapiens coagulation factor XI Starlite/ChEMBL References
Homo sapiens kallikrein B, plasma (Fletcher factor) 1 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
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus glycoprotein Antigen 5 coagulation factor VII (serum prothrombin conversion accelerator) 466 aa 384 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0468 0.2998 1
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1453 1 1
Echinococcus granulosus rho-associated protein kinase 1 0.0468 0.2998 0.5
Echinococcus multilocularis rho associated protein kinase 0.0468 0.2998 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0468 0.2998 0.5
Toxoplasma gondii PAN domain-containing protein 0.0713 0.4737 1
Toxoplasma gondii PAN domain-containing protein 0.0713 0.4737 1
Onchocerca volvulus 0.0467 0.2991 0.9977

Activities

Activity type Activity value Assay description Source Reference
2aPTT (functional) = 10 uM Anticoagulant activity in healthy human plasma assessed as concentration required to 2 fold prolong clotting time by aPTT assay ChEMBL. 25405503
Ki (binding) = 9 nM Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically ChEMBL. 25405503
Ki (binding) = 45 nM Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate ChEMBL. 25405503
Ki (binding) > 8180 nM Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis ChEMBL. 25405503
Ki (binding) > 10900 nM Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis ChEMBL. 25405503

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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