Detailed information for compound 1029475

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 678.845 | Formula: C34H46N8O5S
  • H donors: 6 H acceptors: 4 LogP: 2.53 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCCC[C@H](C(=O)[C@@H](NCc1ccc(cc1)C(=N)N)CCCCNC(=O)OCc1ccccc1)NS(=O)(=O)Cc1ccccc1
  • InChi: 1S/C34H46N8O5S/c35-32(36)28-18-16-25(17-19-28)22-41-29(14-7-8-20-40-34(44)47-23-26-10-3-1-4-11-26)31(43)30(15-9-21-39-33(37)38)42-48(45,46)24-27-12-5-2-6-13-27/h1-6,10-13,16-19,29-30,41-42H,7-9,14-15,20-24H2,(H3,35,36)(H,40,44)(H4,37,38,39)/t29-,30+/m0/s1
  • InChiKey: HGSIMSMWHRVLJD-XZWHSSHBSA-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 11D 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 transmembrane protease, serine 11D 418 aa 354 aa 25.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.3423 0.4361
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0027 0.373 0.373
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.3271 0.3271
Entamoeba histolytica hypothetical protein 0.0036 0.5623 0.5
Onchocerca volvulus 0.0042 0.6753 0.8517
Toxoplasma gondii type I fatty acid synthase, putative 0.0027 0.373 0.305
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.3423 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0017 0.1749 0.2941
Entamoeba histolytica hypothetical protein 0.0036 0.5623 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.2457 0.2457
Loa Loa (eye worm) hypothetical protein 0.0042 0.6753 0.995
Mycobacterium ulcerans thioesterase 0.0021 0.2599 0.2599
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.3423 0.3423
Onchocerca volvulus 0.0044 0.7083 0.9285
Mycobacterium leprae Polyketide synthase Pks13 0.0038 0.5867 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.3423 0.3423
Schistosoma mansoni hypothetical protein 0.0042 0.6753 0.2582
Toxoplasma gondii aldehyde dehydrogenase 0.0059 1 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0024 0.3098 0.3889
Loa Loa (eye worm) hypothetical protein 0.0042 0.6783 1
Onchocerca volvulus 0.0042 0.6753 0.8517
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.373 0.373
Onchocerca volvulus Fatty acid synthase homolog 0.0045 0.739 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.3271 0.3271
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.2457 0.4155
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0179 0.0179
Onchocerca volvulus 0.0042 0.6753 0.8517
Brugia malayi AMP-binding enzyme family protein 0.0024 0.3098 0.3948
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.3423 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0021 0.2522 0.2522
Loa Loa (eye worm) hypothetical protein 0.0042 0.6753 0.995
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.3098 0.3098
Brugia malayi Muscle positioning protein 4 0.0042 0.6753 0.8605
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0027 0.373 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.129 0.129
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0008 0.0033 0.0033
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 1 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0027 0.373 0.6337
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.2599 0.2599
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.2031 0.2031
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0027 0.373 0.373
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.2599 0.4398
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0048 0.7848 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0479 0.0479
Onchocerca volvulus 0.0042 0.6753 0.8517
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.1999 0.1131
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.2457 0.2457
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.3423 0.3423
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.1687 0.0785
Brugia malayi hypothetical protein 0.0036 0.5623 0.7165
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 1 0.5
Onchocerca volvulus 0.0042 0.6753 0.8517
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.5623 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.3423 0.3423
Mycobacterium ulcerans thioesterase TesA 0.0021 0.2599 0.2599
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0038 0.5867 0.5867
Loa Loa (eye worm) fatty acid synthase 0.0025 0.3357 0.4318
Loa Loa (eye worm) DOMON domain-containing protein 0.0042 0.6753 0.995
Mycobacterium leprae Probable polyketide synthase Pks1 0.0027 0.373 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.373 0.373
Mycobacterium ulcerans polyketide synthase 0.0027 0.373 0.373
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.3423 0.3423
Mycobacterium ulcerans polyketide synthase Pks9 0.0017 0.1749 0.1749
Mycobacterium ulcerans polyketide synthase Pks13 0.0038 0.5867 0.5867
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.3423 0.3423
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0017 0.1749 0.1749
Entamoeba histolytica hypothetical protein 0.0036 0.5623 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.0008 0.0033 0.0033
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.125 0.0823
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.373 0.373
Mycobacterium ulcerans polyketide synthase 0.0025 0.3423 0.3423
Brugia malayi SEA domain containing protein 0.0042 0.6753 0.8605
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0038 0.5867 0.5867
Schistosoma mansoni aldehyde dehydrogenase 0.0059 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.3423 0.3423

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 34 nM Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohexylalanine-Pro-Arg-AMC as substrate by fluorescence plate reader analysis ChEMBL. 21741839

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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