Detailed information for compound 942730

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 710.847 | Formula: C33H46N10O6S
  • H donors: 8 H acceptors: 7 LogP: 1.01 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C)CCC(=O)N)C
  • InChi: 1S/C33H46N10O6S/c1-18(2)15-25(30(48)41-23(9-6-12-38-33(35)36)28(46)32-37-13-14-50-32)43-29(47)24(10-11-27(34)45)42-31(49)26(40-19(3)44)16-20-17-39-22-8-5-4-7-21(20)22/h4-5,7-8,13-14,17-18,23-26,39H,6,9-12,15-16H2,1-3H3,(H2,34,45)(H,40,44)(H,41,48)(H,42,49)(H,43,47)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1
  • InChiKey: BSCYVKJQDUSMFJ-CQJMVLFOSA-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 hepsin Starlite/ChEMBL References
Homo sapiens suppression of tumorigenicity 14 (colon carcinoma) Starlite/ChEMBL References
Homo sapiens HGF activator 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 hepsin 417 aa 337 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0293 0.1022 1
Echinococcus granulosus cathepsin l1 0.0061 0.0079 0.0759
Schistosoma mansoni cathepsin F (C01 family) 0.0091 0.02 0.02
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.156 0.6168 1
Echinococcus granulosus cysteine protease 0.0047 0.0022 0.0212
Echinococcus granulosus cathepsin l cysteine peptidase 0.0091 0.02 0.1931
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0042 0.0004 0.0004
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0293 0.1022 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0091 0.02 0.0197
Onchocerca volvulus Cathepsin F homolog 0.0091 0.02 0.1931
Brugia malayi Cathepsin L-like precursor 0.0091 0.02 0.1931
Echinococcus granulosus Dipeptidyl peptidase 9 0.0293 0.1022 0.9852
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0042 0.0004 0.0004
Entamoeba histolytica cysteine proteinase, putative 0.0061 0.0079 0.3813
Brugia malayi Papain family cysteine protease containing protein 0.0047 0.0022 0.0212
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0061 0.0079 0.0736
Echinococcus multilocularis cathepsin L cysteine protease 0.0091 0.02 0.1931
Toxoplasma gondii cathepsin CPL 0.0091 0.02 0.0197
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0297 0.1037 0.1037
Onchocerca volvulus 0.0061 0.0079 0.0759
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0091 0.02 0.1931
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Loa Loa (eye worm) prolyl oligopeptidase 0.0042 0.0004 0.0036
Echinococcus multilocularis cathepsin L 0.0047 0.0022 0.0212
Schistosoma mansoni cathepsin F (C01 family) 0.0091 0.02 0.02
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Loa Loa (eye worm) hypothetical protein 0.0061 0.0079 0.0759
Brugia malayi prolyl oligopeptidase family protein 0.0293 0.1022 0.9852
Brugia malayi Cathepsin L-like precursor 0.0091 0.02 0.1931
Toxoplasma gondii cathepsin CPC1 0.2504 1 1
Echinococcus granulosus cathepsin l1 0.0091 0.02 0.1931
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.2504 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.2504 1 1
Plasmodium falciparum cysteine proteinase falcipain 1 0.0047 0.0022 0.0018
Entamoeba histolytica cysteine protease, putative 0.0091 0.02 1
Brugia malayi cathepsin L-like precursor 0.0061 0.0079 0.0759
Loa Loa (eye worm) hypothetical protein 0.0061 0.0079 0.0759
Echinococcus granulosus acylamino acid releasing enzyme 0.0042 0.0004 0.0036
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.096 0.3733 0.373
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0042 0.0004 0.5
Leishmania major cathepsin L-like protease 0.0091 0.02 0.193
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0091 0.02 0.0319
Brugia malayi Cathepsin L-like precursor 0.0061 0.0079 0.0759
Brugia malayi Papain family cysteine protease containing protein 0.0091 0.02 0.1931
Brugia malayi Cathepsin L-like precursor 0.0061 0.0079 0.0759
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Brugia malayi prolyl oligopeptidase family protein 0.0297 0.1037 1
Entamoeba histolytica cysteine proteinase, putative 0.0047 0.0022 0.0925
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 0.0022 0.0179
Onchocerca volvulus Prolyl endopeptidase homolog 0.0042 0.0004 0.0036
Loa Loa (eye worm) ctsf protein 0.0091 0.02 0.1931
Leishmania major cathepsin L-like protease 0.0091 0.02 0.193
Brugia malayi prolyl oligopeptidase family protein 0.0042 0.0004 0.0036
Brugia malayi Papain family cysteine protease containing protein 0.0047 0.0022 0.0212
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0046 0.0019 0.0019
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Trypanosoma cruzi cysteine proteinase, putative 0.0047 0.0022 0.0179
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0179 0.0559 0.0555
Entamoeba histolytica cysteine proteinase 2 0.0047 0.0022 0.0925
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Onchocerca volvulus 0.0091 0.02 0.1931
Loa Loa (eye worm) hypothetical protein 0.0042 0.0004 0.0036
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0091 0.02 0.1931
Onchocerca volvulus 0.0091 0.02 0.1931
Giardia lamblia Dipeptidyl-peptidase I precursor 0.096 0.3733 0.373
Loa Loa (eye worm) prolyl oligopeptidase 0.0297 0.1037 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Trypanosoma cruzi cruzipain precursor, putative 0.0091 0.02 0.193
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0047 0.0022 0.0022
Plasmodium vivax unspecified product 0.0047 0.0022 0.0018
Trypanosoma cruzi cysteine peptidase, putative 0.0091 0.02 0.193
Onchocerca volvulus 0.0091 0.02 0.1931
Mycobacterium tuberculosis Probable peptidase 0.0042 0.0004 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0061 0.0079 0.0079
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0293 0.1022 1
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Onchocerca volvulus Cathepsin L homolog 0.0091 0.02 0.1931
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0293 0.1022 0.9852
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Loa Loa (eye worm) fibroinase 0.0091 0.02 0.1931
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0293 0.1022 0.1022
Entamoeba histolytica cysteine proteinase, putative 0.0047 0.0022 0.0925
Leishmania major cathepsin L-like protease 0.0091 0.02 0.193
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0297 0.1037 1
Echinococcus granulosus cathepsin L 0.0047 0.0022 0.0212
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Trypanosoma cruzi cysteine protease, putative 0.0047 0.0022 0.0179
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0042 0.0004 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0047 0.0022 0.0179
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0042 0.0004 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0091 0.02 0.0197
Onchocerca volvulus 0.0091 0.02 0.1931
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Plasmodium vivax vivapain-3 0.0047 0.0022 0.0018
Trypanosoma cruzi cysteine peptidase, putative 0.0047 0.0022 0.0179
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0061 0.0079 0.0122
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Leishmania major cysteine peptidase A (CPA) 0.0091 0.02 0.193
Loa Loa (eye worm) hypothetical protein 0.0061 0.0079 0.0759
Entamoeba histolytica cysteine proteinase, putative 0.0091 0.02 1
Brugia malayi Cathepsin L-like precursor 0.0091 0.02 0.1931
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0061 0.0079 0.0122
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0297 0.1037 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0091 0.02 0.1931
Echinococcus multilocularis cysteine protease 0.0091 0.02 0.1931
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0042 0.0004 0.0004
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0297 0.1037 1
Plasmodium vivax vivapain-1 0.0047 0.0022 0.0018
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0091 0.02 0.0197
Echinococcus granulosus cathepsin L cysteine protease 0.0047 0.0022 0.0212
Leishmania major cathepsin L-like protease 0.0091 0.02 0.193
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0042 0.0004 0.0004
Toxoplasma gondii cathepsin CPC2 0.096 0.3733 0.373
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 0.0022 0.0029
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0047 0.0022 0.0022
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0091 0.02 0.1931
Entamoeba histolytica cysteine proteinase, putative 0.0047 0.0022 0.0925
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0091 0.02 0.0319
Leishmania major cathepsin L-like protease 0.0091 0.02 0.193
Brugia malayi prolyl oligopeptidase family protein 0.0042 0.0004 0.0036
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Trypanosoma cruzi cysteine peptidase, putative 0.0091 0.02 0.193
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0091 0.02 0.1931
Echinococcus granulosus cathepsin L cysteine proteinase 0.0091 0.02 0.1931
Loa Loa (eye worm) cysteine protease 0.0091 0.02 0.1931
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.2504 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0061 0.0079 0.0759
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0293 0.1022 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.2504 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Echinococcus multilocularis prolyl endopeptidase 0.0042 0.0004 0.0036
Loa Loa (eye worm) hypothetical protein 0.0042 0.0004 0.0036
Plasmodium vivax vivapain-2 0.0091 0.02 0.0197
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Loa Loa (eye worm) hypothetical protein 0.0091 0.02 0.1931
Leishmania major cathepsin L-like protease 0.0091 0.02 0.193
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.096 0.3733 0.373
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Onchocerca volvulus 0.0091 0.02 0.1931
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0293 0.1022 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Brugia malayi prolyl oligopeptidase family protein 0.0042 0.0004 0.0036
Brugia malayi Cathepsin L-like precursor 0.0091 0.02 0.1931
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0042 0.0002 0.0002
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0047 0.0022 0.0022
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Entamoeba histolytica cysteine proteinase, putative 0.0091 0.02 1
Echinococcus multilocularis cysteine protease 0.0091 0.02 0.1931
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0047 0.0022 0.0179
Giardia lamblia Dipeptidyl-peptidase I precursor 0.096 0.3733 0.373
Brugia malayi hypothetical protein 0.0137 0.0388 0.3739
Plasmodium vivax vivapain-2 0.0091 0.02 0.0197
Onchocerca volvulus 0.0091 0.02 0.1931
Onchocerca volvulus Cathepsin L homolog 0.0091 0.02 0.1931
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0091 0.02 0.193
Entamoeba histolytica cysteine proteinase 1, putative 0.0047 0.0022 0.0925
Leishmania major cathepsin L-like protease 0.0091 0.02 0.193
Trypanosoma cruzi cysteine peptidase, putative 0.0091 0.02 0.193
Brugia malayi Cathepsin L-like precursor 0.0091 0.02 0.1931
Trypanosoma cruzi cysteine proteinase, putative 0.0047 0.0022 0.0179
Giardia lamblia Encystation-specific protease 0.096 0.3733 0.373
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0051 0.0038 0.0038
Onchocerca volvulus 0.0091 0.02 0.1931
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.2504 1 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.0388 0.3739
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Brugia malayi Cathepsin L-like precursor 0.0091 0.02 0.1931
Echinococcus granulosus prolyl endopeptidase 0.0042 0.0004 0.0036
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0047 0.0022 0.0029
Echinococcus multilocularis acylamino acid releasing enzyme 0.0042 0.0004 0.0036
Leishmania major cathepsin L-like protease 0.0091 0.02 0.193
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.2504 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0091 0.02 0.0319
Loa Loa (eye worm) hypothetical protein 0.0156 0.0466 0.4499
Entamoeba histolytica cysteine proteinase, putative 0.0047 0.0022 0.0925
Entamoeba histolytica cysteine protease, putative 0.0047 0.0022 0.0925
Trypanosoma cruzi cysteine peptidase, putative 0.0091 0.02 0.193

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.21 nM Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay ChEMBL. 25408834
Ki (binding) = 32 nM Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay ChEMBL. 25408834
Ki (binding) = 65 nM Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay ChEMBL. 25408834

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.

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