Detailed information for compound 449777

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1563.84 | Formula: C71H106N18O18S2
  • H donors: 17 H acceptors: 18 LogP: -2.6 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H]4N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)[C@H](CC)C)CCC4)CCC3)[C@H](CC)C)C(=O)N[C@@H](Cc1ccc3c(c1)cccc3)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CCCNC(=N)N)CC(=O)O)[C@H](O)C
  • InChi: 1S/C71H106N18O18S2/c1-6-37(3)55-66(103)83-48-35-108-109-36-49(63(100)86-57(39(5)91)67(104)78-44(18-10-11-25-72)60(97)81-47(34-90)61(98)85-56(38(4)7-2)70(107)89-29-15-22-52(89)69(106)88-28-14-21-51(88)65(102)84-55)82-59(96)43(19-12-26-75-71(73)74)77-53(92)33-76-58(95)45(32-54(93)94)79-64(101)50-20-13-27-87(50)68(105)46(80-62(48)99)31-40-23-24-41-16-8-9-17-42(41)30-40/h8-9,16-17,23-24,30,37-39,43-52,55-57,90-91H,6-7,10-15,18-22,25-29,31-36,72H2,1-5H3,(H,76,95)(H,77,92)(H,78,104)(H,79,101)(H,80,99)(H,81,97)(H,82,96)(H,83,103)(H,84,102)(H,85,98)(H,86,100)(H,93,94)(H4,73,74,75)/t37-,38-,39+,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,55-,56-,57-/m0/s1
  • InChiKey: OZYNGZRNLAJGGF-WYBOVAMQSA-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 suppression of tumorigenicity 14 (colon carcinoma) Starlite/ChEMBL References
Bos taurus Thrombin 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0025 1 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.5991 0.5
Toxoplasma gondii kringle domain-containing protein 0.0021 0.5991 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 1 1
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.5991 0.5
Onchocerca volvulus 0.0025 1 1
Schistosoma mansoni hypothetical protein 0.0021 0.5991 0.5991
Onchocerca volvulus 0.0025 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.5991 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.0025 1 1
Onchocerca volvulus 0.0025 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.5991 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.5991 0.5
Brugia malayi SEA domain containing protein 0.0025 1 1
Schistosoma mansoni hypothetical protein 0.0025 1 1
Leishmania major hypothetical protein, conserved 0.0021 0.5991 0.5
Onchocerca volvulus 0.0025 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.45 uM Inhibition of human matriptase ChEMBL. 17985858
Ki (binding) = 0.45 uM Inhibition of human matriptase ChEMBL. 17985858
Ki (binding) = 16.3 uM Inhibition of bovine thrombin ChEMBL. 17985858
Ki (binding) = 16.3 uM Inhibition of bovine thrombin ChEMBL. 17985858
Ratio Ki (binding) = 36 Selectivity for human matriptase over bovine thrombin ChEMBL. 17985858

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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