Detailed information for compound 2013823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 677.611 | Formula: C32H33BrN6O4S
  • H donors: 3 H acceptors: 4 LogP: 3.91 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)CNC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N
  • InChi: 1S/C32H33BrN6O4S/c33-27-11-8-22(9-12-27)21-36-32(41)39-16-14-38(15-17-39)31(40)29(19-23-4-3-7-26(18-23)30(34)35)37-44(42,43)28-13-10-24-5-1-2-6-25(24)20-28/h1-13,18,20,29,37H,14-17,19,21H2,(H3,34,35)(H,36,41)/t29-/m0/s1
  • InChiKey: BJXGLJBDCNUTAI-LJAQVGFWSA-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 hepsin Starlite/ChEMBL References
Homo sapiens HGF activator Starlite/ChEMBL References
Homo sapiens suppression of tumorigenicity 14 (colon carcinoma) Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Mastin hepsin 417 aa 337 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii kringle domain-containing protein 0.0018 0.099 0.5
Onchocerca volvulus 0.0025 0.384 0.5962
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.1735 0.1735
Brugia malayi SEA domain containing protein 0.0025 0.384 0.5962
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0018 0.099 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0018 0.099 0.5
Onchocerca volvulus 0.003 0.5771 1
Onchocerca volvulus 0.0025 0.384 0.5962
Schistosoma mansoni hypothetical protein 0.0018 0.099 0.099
Echinococcus granulosus tissue type plasminogen activator 0.0018 0.099 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.0025 0.384 0.5962
Schistosoma mansoni hypothetical protein 0.0025 0.384 0.384
Loa Loa (eye worm) hypothetical protein 0.003 0.5771 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.384 0.5962
Onchocerca volvulus 0.0025 0.384 0.5962
Onchocerca volvulus 0.0025 0.384 0.5962
Brugia malayi Muscle positioning protein 4 0.003 0.5771 1
Echinococcus multilocularis tissue type plasminogen activator 0.0018 0.099 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0018 0.099 0.5
Leishmania major hypothetical protein, conserved 0.0018 0.099 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.048 uM Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mins prior to substrate addition by fluorescence assay ChEMBL. 25882520
Ki (binding) = 4.6 uM Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay ChEMBL. 25882520
Ki (binding) = 16.2 uM Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay ChEMBL. 25882520

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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