Detailed information for compound 947439

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 738.86 | Formula: C33H46N12O6S
  • H donors: 10 H acceptors: 7 LogP: -0.44 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nc2c(s1)cccc2)CCCNC(=N)N)Cc1ccc(cc1)O)CCC(=O)N)N
  • InChi: 1S/C33H46N12O6S/c34-20(5-3-15-40-32(36)37)28(49)43-23(13-14-26(35)47)29(50)44-24(17-18-9-11-19(46)12-10-18)30(51)42-22(7-4-16-41-33(38)39)27(48)31-45-21-6-1-2-8-25(21)52-31/h1-2,6,8-12,20,22-24,46H,3-5,7,13-17,34H2,(H2,35,47)(H,42,51)(H,43,49)(H,44,50)(H4,36,37,40)(H4,38,39,41)/t20-,22-,23-,24-/m0/s1
  • InChiKey: GYOUUFBTNKLMDK-BIHRQFPBSA-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 transmembrane protease, serine 6 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
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 0.0057 0.0681 0.0416
Loa Loa (eye worm) hypothetical protein 0.0091 0.134 0.1094
Brugia malayi Carboxylesterase family protein 0.0091 0.134 0.1094
Loa Loa (eye worm) DOMON domain-containing protein 0.0057 0.0681 0.0416
Echinococcus multilocularis acetylcholinesterase 0.0538 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0091 0.134 0.134
Loa Loa (eye worm) hypothetical protein 0.0091 0.134 0.1094
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0091 0.134 0.134
Loa Loa (eye worm) carboxylesterase 0.0091 0.134 0.1094
Echinococcus granulosus carboxylesterase 5A 0.0538 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.134 0.1094
Mycobacterium tuberculosis Carboxylesterase LipT 0.0091 0.134 0.5
Loa Loa (eye worm) hypothetical protein 0.0538 1 1
Onchocerca volvulus 0.0091 0.134 1
Brugia malayi hypothetical protein 0.0091 0.134 0.1094
Schistosoma mansoni hypothetical protein 0.0036 0.0276 0.0276
Mycobacterium ulcerans carboxylesterase, LipT 0.0091 0.134 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0598 0.0332
Schistosoma mansoni gliotactin 0.0091 0.134 0.134
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0598 0.0332
Echinococcus granulosus acetylcholinesterase 0.0538 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0681 0.0416
Brugia malayi Carboxylesterase family protein 0.0538 1 1
Brugia malayi SEA domain containing protein 0.0057 0.0681 0.0416
Loa Loa (eye worm) carboxylesterase 0.0538 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.134 0.1094
Loa Loa (eye worm) acetylcholinesterase 1 0.0538 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0091 0.134 0.134
Loa Loa (eye worm) carboxylesterase 0.0091 0.134 0.1094
Loa Loa (eye worm) hypothetical protein 0.0091 0.134 0.1094
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0091 0.134 0.134
Schistosoma mansoni hypothetical protein 0.0057 0.0681 0.0681
Onchocerca volvulus 0.0091 0.134 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0091 0.134 0.5
Brugia malayi Carboxylesterase family protein 0.0091 0.134 0.1094
Echinococcus multilocularis carboxylesterase 5A 0.0538 1 1
Echinococcus multilocularis acetylcholinesterase 0.0538 1 1
Onchocerca volvulus 0.0091 0.134 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0598 0.0332
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0091 0.134 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0538 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.134 0.1094
Onchocerca volvulus 0.0091 0.134 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.134 0.1094
Brugia malayi Carboxylesterase family protein 0.0091 0.134 0.1094
Trichomonas vaginalis spcc417.12 protein, putative 0.0091 0.134 0.5
Onchocerca volvulus 0.0091 0.134 1
Schistosoma mansoni acetylcholinesterase 0.0091 0.134 0.134
Loa Loa (eye worm) hypothetical protein 0.0538 1 1
Echinococcus granulosus acetylcholinesterase 0.0538 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0091 0.134 0.5
Brugia malayi Carboxylesterase family protein 0.0091 0.134 0.1094
Brugia malayi Muscle positioning protein 4 0.0057 0.0681 0.0416
Schistosoma mansoni neuroligin 3 (S09 family) 0.0091 0.134 0.134
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0598 0.0332

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.18 nM Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis ChEMBL. 25387268
Ki (binding) = 0.74 nM Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis ChEMBL. 25387268

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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