Detailed information for compound 402351

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1033.14 | Formula: C48H68N14O12
  • H donors: 12 H acceptors: 13 LogP: -0.66 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 4
  • SMILES: CNCC(=O)N[C@H](C(=O)N[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)O)Cc1ccccc1)Cc1nc[nH]c1)C(C)C)Cc1ccc(c(c1)[N+](=O)[O-])O)C(C)C)CCCN=C(N)N
  • InChi: 1S/C48H68N14O12/c1-26(2)39(59-41(65)31(55-38(64)24-51-5)13-9-17-53-48(49)50)44(68)56-32(20-29-15-16-37(63)36(21-29)62(73)74)42(66)60-40(27(3)4)45(69)57-33(22-30-23-52-25-54-30)46(70)61-18-10-14-35(61)43(67)58-34(47(71)72)19-28-11-7-6-8-12-28/h6-8,11-12,15-16,21,23,25-27,31-35,39-40,51,63H,9-10,13-14,17-20,22,24H2,1-5H3,(H,52,54)(H,55,64)(H,56,68)(H,57,69)(H,58,67)(H,59,65)(H,60,66)(H,71,72)(H4,49,50,53)/t31-,32-,33-,34-,35+,39-,40-/m0/s1
  • InChiKey: DXHJTXAOHJMRJT-WTJBABHLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Giardia lamblia Cathepsin B precursor 0.0064 0.0446 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0112 0.562 0.562
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0064 0.0446 0.0794
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0064 0.0446 0.0794
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1
Brugia malayi Cathepsin L-like precursor 0.0112 0.562 0.562
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0112 0.562 1
Onchocerca volvulus Cathepsin F homolog 0.0112 0.562 1
Trypanosoma cruzi cysteine peptidase, putative 0.0112 0.562 0.562
Brugia malayi Cathepsin L-like precursor 0.0112 0.562 0.562
Echinococcus granulosus cathepsin l1 0.0112 0.562 0.562
Leishmania major cathepsin L-like protease 0.0112 0.562 1
Trypanosoma cruzi cysteine peptidase, putative 0.0112 0.562 0.562
Loa Loa (eye worm) hypothetical protein 0.0077 0.1788 0.1405
Leishmania major cathepsin L-like protease 0.0112 0.562 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0112 0.562 1
Schistosoma mansoni cathepsin F (C01 family) 0.0112 0.562 0.562
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.1788 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Leishmania major cathepsin L-like protease 0.0112 0.562 1
Onchocerca volvulus Cathepsin L homolog 0.0112 0.562 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0077 0.1788 0.1788
Loa Loa (eye worm) cysteine protease 0.0112 0.562 0.5415
Onchocerca volvulus 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Giardia lamblia Cathepsin B precursor 0.0064 0.0446 0.5
Onchocerca volvulus Cathepsin L homolog 0.0112 0.562 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0112 0.562 0.5415
Loa Loa (eye worm) hypothetical protein 0.0077 0.1788 0.1405
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Toxoplasma gondii cathepsin CPL 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.1788 0.1405
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Brugia malayi Papain family cysteine protease containing protein 0.0112 0.562 0.562
Entamoeba histolytica cysteine proteinase, putative 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Leishmania major cathepsin L-like protease 0.0112 0.562 1
Leishmania major cathepsin L-like protease 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1
Echinococcus granulosus cathepsin b 0.0153 1 1
Echinococcus granulosus cathepsin l1 0.0077 0.1788 0.1788
Trypanosoma cruzi cruzipain precursor, putative 0.0112 0.562 0.562
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0112 0.562 0.5415
Echinococcus multilocularis cathepsin L cysteine protease 0.0112 0.562 0.562
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1
Onchocerca volvulus 0.0112 0.562 1
Plasmodium vivax vivapain-2 0.0112 0.562 1
Entamoeba histolytica cysteine proteinase, putative 0.0112 0.562 1
Leishmania major cathepsin L-like protease 0.0112 0.562 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0112 0.562 0.562
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Loa Loa (eye worm) ctsf protein 0.0112 0.562 0.5415
Echinococcus granulosus cathepsin L cysteine proteinase 0.0112 0.562 0.562
Brugia malayi Cathepsin L-like precursor 0.0077 0.1788 0.1788
Schistosoma mansoni cathepsin F (C01 family) 0.0112 0.562 0.562
Onchocerca volvulus 0.0112 0.562 1
Leishmania major cysteine peptidase A (CPA) 0.0112 0.562 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0064 0.0446 0.0446
Entamoeba histolytica cysteine protease, putative 0.0112 0.562 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0112 0.562 0.562
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0064 0.0446 0.0446
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0153 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0153 1 1
Onchocerca volvulus 0.0112 0.562 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0112 0.562 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0153 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0153 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0153 1 1
Brugia malayi Cathepsin L-like precursor 0.0112 0.562 0.562
Echinococcus multilocularis cathepsin b 0.0153 1 1
Echinococcus granulosus cathepsin b 0.0153 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Echinococcus multilocularis cathepsin b 0.0153 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0077 0.1788 0.3182
Brugia malayi Cathepsin L-like precursor 0.0112 0.562 0.562
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Echinococcus multilocularis cysteine protease 0.0112 0.562 0.562
Onchocerca volvulus 0.0112 0.562 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0112 0.562 0.562
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0077 0.1788 0.1788
Plasmodium falciparum cysteine proteinase falcipain 3 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1
Onchocerca volvulus 0.0112 0.562 1
Brugia malayi Cathepsin L-like precursor 0.0077 0.1788 0.1788
Brugia malayi Cathepsin L-like precursor 0.0112 0.562 0.562
Trypanosoma cruzi cysteine peptidase, putative 0.0112 0.562 0.562
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0077 0.1788 0.3182
Echinococcus multilocularis cysteine protease 0.0112 0.562 0.562
Leishmania major cathepsin L-like protease 0.0112 0.562 1
Giardia lamblia Cathepsin B precursor 0.0064 0.0446 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Brugia malayi Cathepsin L-like precursor 0.0112 0.562 0.562
Leishmania major cathepsin L-like protease 0.0112 0.562 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0112 0.562 0.562
Plasmodium vivax vivapain-2 0.0112 0.562 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.562 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Loa Loa (eye worm) fibroinase 0.0112 0.562 0.5415
Brugia malayi cathepsin L-like precursor 0.0077 0.1788 0.1788
Onchocerca volvulus 0.0112 0.562 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0077 0.1788 0.1788
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.562 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.562 0.5415
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.562 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 16 % In vivo biological activity on the blood pressure of the anesthetized rat. ChEMBL. 6699877
Activity (functional) = 38 % In vitro biological activity on rabbit aorta strip. ChEMBL. 6699877
Activity (binding) = 75 % Displacement of [3H]-AT from angiotensin II receptor in bovine adrenocortical membranes ChEMBL. 6699877
Activity (binding) = 75 % Displacement of [3H]-AT from angiotensin II receptor in bovine adrenocortical membranes ChEMBL. 6699877

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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