Detailed information for compound 402574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1121.22 | Formula: C47H72N14O16S
  • H donors: 15 H acceptors: 16 LogP: -7.4 Rotable bonds: 44
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCC(=O)O)CCC(=O)N)CC(=O)O)CCC(=O)N)Cc1ccccc1)NC(=O)[C@@H](N)C
  • InChi: 1S/C47H72N14O16S/c1-24(48)38(68)54-29(18-21-78-2)42(72)59-31(22-25-8-4-3-5-9-25)43(73)56-26(12-15-34(49)62)41(71)60-32(23-37(66)67)45(75)61-20-7-11-33(61)44(74)57-27(13-16-35(50)63)39(69)55-28(14-17-36(64)65)40(70)58-30(46(76)77)10-6-19-53-47(51)52/h3-5,8-9,24,26-33H,6-7,10-23,48H2,1-2H3,(H2,49,62)(H2,50,63)(H,54,68)(H,55,69)(H,56,73)(H,57,74)(H,58,70)(H,59,72)(H,60,71)(H,64,65)(H,66,67)(H,76,77)(H4,51,52,53)/t24-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
  • InChiKey: JHQHWIGNIQGZRO-QZRNFYKLSA-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 major histocompatibility complex, class I, A 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
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0267 0.9476 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.144 0.144
Echinococcus granulosus calpain A 0.0064 0.1707 0.1721
Schistosoma mansoni calpain-7 (C02 family) 0.0064 0.1707 0.1801
Echinococcus multilocularis calpain 7 (C02 family) 0.0064 0.1707 0.1721
Trypanosoma cruzi centrin, putative 0.0022 0.0093 0.0098
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0064 0.1707 0.1801
Schistosoma mansoni calpain C (C02 family) 0.0064 0.1707 0.1801
Brugia malayi calpain family protein 1 0.0169 0.5737 0.5737
Trypanosoma brucei calpain-like protein, putative 0.0064 0.1707 0.6477
Loa Loa (eye worm) calpain family protein 1 0.0169 0.5737 0.5737
Trypanosoma cruzi centrin-3 0.0022 0.0093 0.0098
Giardia lamblia Cathepsin B precursor 0.0088 0.2636 0.5
Schistosoma mansoni hypothetical protein 0.0039 0.0752 0.0794
Echinococcus granulosus calpain 7 C02 family 0.0064 0.1707 0.1721
Brugia malayi calpain family protein 1 0.0169 0.5737 0.5737
Trichomonas vaginalis calmodulin, putative 0.0022 0.0093 0.0352
Entamoeba histolytica grainin 2 0.0022 0.0093 0.0952
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0064 0.1707 0.6477
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0064 0.1707 0.6477
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0177 0.603 0.6328
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0177 0.603 0.6363
Loa Loa (eye worm) calpain family protein 1 0.0124 0.403 0.403
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0064 0.1707 0.6477
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0064 0.1707 0.1801
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0267 0.9476 1
Echinococcus granulosus calpain 0.0064 0.1707 0.1721
Plasmodium falciparum calpain 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.3296 0.3296
Brugia malayi cathepsin B-like cysteine proteinase 0.0267 0.9476 0.9476
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0064 0.1707 0.6477
Loa Loa (eye worm) hypothetical protein 0.0267 0.9476 0.9476
Onchocerca volvulus 0.0105 0.3296 0.5
Toxoplasma gondii cathepsin B 0.0088 0.2636 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.144 0.144
Trypanosoma brucei caltractin, putative 0.0022 0.0093 0.0352
Trypanosoma brucei calpain-like protein, putative 0.0064 0.1707 0.6477
Echinococcus multilocularis hypothetical protein 0.0064 0.1707 0.1721
Trichomonas vaginalis calcium binding protein, putative 0.0022 0.0093 0.0352
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0088 0.2636 1
Schistosoma mansoni calpain-7 (C02 family) 0.0064 0.1707 0.1801
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0064 0.1707 0.1801
Trypanosoma cruzi kinesin, putative 0.0045 0.0973 0.1027
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0064 0.1707 0.1801
Trypanosoma brucei kinesin, putative 0.0045 0.0973 0.3693
Entamoeba histolytica calpain large subunit domain III containing protein 0.0045 0.0973 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0064 0.1707 0.1801
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0267 0.9476 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0064 0.1707 0.1801
Plasmodium vivax calpain, putative 0.0064 0.1707 0.5
Giardia lamblia Cathepsin B precursor 0.0088 0.2636 0.5
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0088 0.2636 1
Schistosoma mansoni calpain (C02 family) 0.0064 0.1707 0.1801
Trypanosoma brucei centrin-3 0.0022 0.0093 0.0352
Loa Loa (eye worm) hypothetical protein 0.028 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.144 0.144
Leishmania major kinesin, putative 0.0045 0.0973 0.3693
Entamoeba histolytica protein kinase, putative 0.0045 0.0973 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0267 0.9476 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.5737 0.5737
Trypanosoma cruzi centrin, putative 0.0022 0.0093 0.0098
Loa Loa (eye worm) hypothetical protein 0.0124 0.403 0.403
Trypanosoma cruzi kinesin, putative 0.0045 0.0973 0.1027
Trypanosoma brucei calpain-like protein, putative 0.0064 0.1707 0.6477
Echinococcus multilocularis cathepsin b 0.0267 0.9476 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0064 0.1707 0.1801
Giardia lamblia Cathepsin B precursor 0.0088 0.2636 0.5
Brugia malayi calpain 7 0.0064 0.1707 0.1707
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0088 0.2636 0.2781
Echinococcus granulosus cathepsin b 0.0267 0.9476 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0752 0.0752
Loa Loa (eye worm) calpain 5 0.0045 0.0973 0.0973
Trypanosoma brucei antigen, putative 0.0064 0.1707 0.6477
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0177 0.603 0.6363
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0267 0.9476 1
Echinococcus multilocularis cathepsin b 0.0267 0.9476 1
Brugia malayi calpain 5 0.0045 0.0973 0.0973
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0064 0.1707 0.1801
Echinococcus multilocularis calpain 0.0064 0.1707 0.1721
Trypanosoma brucei calpain-like protein, putative 0.0064 0.1707 0.6477
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0177 0.603 0.6328
Echinococcus granulosus cathepsin b 0.0267 0.9476 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0088 0.2636 1
Echinococcus granulosus calpain 5 0.0064 0.1707 0.1721
Echinococcus granulosus calpain A 0.0177 0.603 0.6328
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0088 0.2636 0.2781
Echinococcus multilocularis calpain A 0.0177 0.603 0.6328
Echinococcus multilocularis calpain 5 0.0064 0.1707 0.1721
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0064 0.1707 0.1801
Loa Loa (eye worm) calpain 0.0064 0.1707 0.1707
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0169 0.5737 0.6054
Loa Loa (eye worm) cathepsin B 0.0088 0.2636 0.2636
Loa Loa (eye worm) hypothetical protein 0.015 0.5003 0.5003
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0752 0.0752
Schistosoma mansoni Mername-AA248 (C02 family) 0.0064 0.1707 0.1801
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.144 0.144
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0064 0.1707 0.6477
Echinococcus multilocularis calpain family protein 1, d 0.0124 0.403 0.4196
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0064 0.1707 0.1801

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.74 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121
Log IC50 (binding) = 5.74 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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