Detailed information for compound 1920937

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.591 | Formula: C28H32N6O4
  • H donors: 4 H acceptors: 2 LogP: 2.09 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCN1CCC(CC1)NC(=O)c1cc(cc(c1)Oc1ccc(cc1)C(=N)N)Oc1ccc(cc1)C(=N)N
  • InChi: 1S/C28H32N6O4/c29-26(30)18-1-5-22(6-2-18)37-24-15-20(28(36)33-21-9-11-34(12-10-21)13-14-35)16-25(17-24)38-23-7-3-19(4-8-23)27(31)32/h1-8,15-17,21,35H,9-14H2,(H3,29,30)(H3,31,32)(H,33,36)
  • InChiKey: CRWDTMOWPZDRKN-UHFFFAOYSA-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 plasminogen activator, urokinase Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens suppression of tumorigenicity 14 (colon carcinoma) Starlite/ChEMBL References
Bos taurus Coagulation factor X 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 subfamily S1A unassigned peptidase (S01 family) 0.0023 0.0676 0.0648
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0021 0.003 0.003
Echinococcus granulosus tissue type plasminogen activator 0.0057 1 1
Onchocerca volvulus 0.0025 0.1268 0.1268
Echinococcus multilocularis tissue type plasminogen activator 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.2978 0.2978
Trypanosoma cruzi hypothetical protein, conserved 0.0057 1 0.5
Schistosoma mansoni hypothetical protein 0.0057 1 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0057 1 0.5
Onchocerca volvulus 0.0031 0.2978 0.2978
Loa Loa (eye worm) hypothetical protein 0.0025 0.1268 0.1268
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Onchocerca volvulus 0.0025 0.1268 0.1268
Loa Loa (eye worm) hypothetical protein 0.0025 0.131 0.131
Leishmania major hypothetical protein, conserved 0.0057 1 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0057 1 1
Onchocerca volvulus 0.0025 0.1268 0.1268
Brugia malayi SEA domain containing protein 0.0025 0.1268 0.1268
Onchocerca volvulus 0.0025 0.1268 0.1268
Loa Loa (eye worm) hypothetical protein 0.0021 0.003 0.003
Brugia malayi Muscle positioning protein 4 0.0031 0.2978 0.2978
Toxoplasma gondii kringle domain-containing protein 0.0057 1 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.1268 0.1242
Onchocerca volvulus 0.0057 1 1
Brugia malayi Kringle domain containing protein 0.0057 1 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0025 0.1268 0.1268
Plasmodium falciparum cysteine repeat modular protein 1 0.0057 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 14 % Inhibition of human plasmin using pyroGlu-Phe-Lys-pNA.HCl at 5 uM ChEMBL. 24794746
Ki (binding) Inhibition of human pancreas Trypsin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide ChEMBL. 24794746
Ki (binding) = 9 nM Inhibition of human urine urokinase using L-PyroGlu-Gly-Arg-pNA.HCl substrate at 5 uM ChEMBL. 24794746
Ki (binding) = 204 nM Inhibition of recombinant matriptase (unknown origin) using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide ChEMBL. 24794746
Ki (binding) = 640 nM Inhibition of bovine plasma factor 10a using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH substrate ChEMBL. 24794746
Ki (binding) = 1785 nM Inhibition of human thrombin using Boc-Gln-Ala-Arg-7-amido-4-methyl coumarin hydrobromide ChEMBL. 24794746

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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