Detailed information for compound 1820303

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.592 | Formula: C28H23N7O4S
  • H donors: 3 H acceptors: 4 LogP: 3.3 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)c1ccc(cc1)Oc1nc(ccc1NS(=O)(=O)c1cccc2c1nccc2)Oc1ccc(cc1)C(=N)N
  • InChi: 1S/C28H23N7O4S/c29-26(30)18-6-10-20(11-7-18)38-24-15-14-22(28(34-24)39-21-12-8-19(9-13-21)27(31)32)35-40(36,37)23-5-1-3-17-4-2-16-33-25(17)23/h1-16,35H,(H3,29,30)(H3,31,32)
  • InChiKey: LMSWYXWIVUAQTI-UHFFFAOYSA-N  

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 suppression of tumorigenicity 14 (colon carcinoma) Starlite/ChEMBL References
Homo sapiens plasminogen activator, urokinase 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 plasminogen activator, urokinase 414 aa 340 aa 24.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0035 0.0708 0.0708
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0708 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0035 0.0708 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0275 1 1
Brugia malayi Kringle domain containing protein 0.0035 0.0708 0.0407
Onchocerca volvulus 0.0275 1 1
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0275 1 1
Onchocerca volvulus 0.0035 0.0708 0.0407
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0275 1 1
Brugia malayi Protein kinase domain containing protein 0.0035 0.0708 0.0407
Onchocerca volvulus 0.0275 1 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0035 0.0708 0.5
Toxoplasma gondii kringle domain-containing protein 0.0035 0.0708 0.5
Schistosoma mansoni tyrosinase precursor 0.0275 1 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0035 0.0708 0.0407
Loa Loa (eye worm) ShTK domain-containing protein 0.0275 1 1
Leishmania major hypothetical protein, conserved 0.0035 0.0708 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0275 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0708 0.0407
Echinococcus granulosus tissue type plasminogen activator 0.0035 0.0708 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0275 1 1
Brugia malayi Common central domain of tyrosinase family protein 0.0275 1 1
Onchocerca volvulus 0.0275 1 1
Onchocerca volvulus 0.0275 1 1
Schistosoma mansoni hypothetical protein 0.0025 0.0313 0.0313
Loa Loa (eye worm) hypothetical protein 0.0275 1 1
Schistosoma mansoni tyrosinase precursor 0.0275 1 1
Loa Loa (eye worm) tyrosinase 1 0.0275 1 1
Loa Loa (eye worm) hypothetical protein 0.0275 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0035 0.0708 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 uM Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escherichia coli BL21(DE3) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide as substrate by fluorescence assay ChEMBL. 24900621
Ki (binding) > 10 uM Inhibition of uPA (unknown origin) using L-PyroGlu-Gly-Arg-pNA.HCl as substrate ChEMBL. 24900621

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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