Detailed information for compound 1849554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 662.802 | Formula: C33H42N8O5S
  • H donors: 6 H acceptors: 5 LogP: 1.9 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)N[C@H](C(=O)N1CCC(CC1)CCNC(=O)Nc1ccccc1)Cc1cccc(c1)C(=N)N
  • InChi: 1S/C33H42N8O5S/c34-16-12-30(42)38-27-10-5-11-28(22-27)47(45,46)40-29(21-24-6-4-7-25(20-24)31(35)36)32(43)41-18-14-23(15-19-41)13-17-37-33(44)39-26-8-2-1-3-9-26/h1-11,20,22-23,29,40H,12-19,21,34H2,(H3,35,36)(H,38,42)(H2,37,39,44)/t29-/m0/s1
  • InChiKey: PVMRDTCHTOMBCH-LJAQVGFWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transmembrane protease, serine 6 Starlite/ChEMBL No references
Bos taurus Thrombin Starlite/ChEMBL No references
Homo sapiens suppression of tumorigenicity 14 (colon carcinoma) Starlite/ChEMBL No references
Homo sapiens coagulation factor X Starlite/ChEMBL No 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
Loa Loa (eye worm) hypothetical protein 0.0063 1 1
Onchocerca volvulus 0.0057 0.8528 0.8528
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0 0.5
Leishmania major hypothetical protein, conserved 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.2376 0.2376
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0026 0.1249 0.1249
Onchocerca volvulus 0.0057 0.8528 0.8528
Loa Loa (eye worm) hypothetical protein 0.0026 0.1249 0.1249
Onchocerca volvulus 0.0057 0.8528 0.8528
Onchocerca volvulus 0.0063 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.8528 0.8528
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0028 0.1535 0.18
Schistosoma mansoni hypothetical protein 0.0057 0.8528 1
Toxoplasma gondii kringle domain-containing protein 0.0021 0 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0 0.5
Onchocerca volvulus Arrow homolog 0.0026 0.1249 0.1249
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0026 0.1249 0.1249
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0 0.5
Brugia malayi SEA domain containing protein 0.0057 0.8528 0.8528
Echinococcus granulosus tissue type plasminogen activator 0.0021 0 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.0057 0.8528 0.8528
Onchocerca volvulus 0.0057 0.8528 0.8528

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.011 uM Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as substrate ChEMBL. No reference
Ki (binding) = 0.44 uM Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate ChEMBL. No reference
Ki (binding) = 1.9 uM Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-Ala-Arg-a-Arg-para-nitroanilide as substrate by UV-vis spectrophotometry ChEMBL. No reference
Ki (binding) = 2.61 uM Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.