Detailed information for compound 1836143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1006.33 | Formula: C48H91N15O8
  • H donors: 13 H acceptors: 8 LogP: 2.1 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)NC/C=C/CNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCCNC(=N)N
  • InChi: 1S/C48H91N15O8/c1-27(2)23-35(57-32(11)64)42(67)60-37(25-29(5)6)44(69)62-38(26-30(7)8)45(70)61-36(24-28(3)4)43(68)58-34(18-16-22-56-48(52)53)41(66)63-39(31(9)10)46(71)59-33(17-12-13-19-49)40(65)54-20-14-15-21-55-47(50)51/h14-15,27-31,33-39H,12-13,16-26,49H2,1-11H3,(H,54,65)(H,57,64)(H,58,68)(H,59,71)(H,60,67)(H,61,70)(H,62,69)(H,63,66)(H4,50,51,55)(H4,52,53,56)/b15-14+/t33-,34-,35-,36-,37-,38-,39-/m0/s1
  • InChiKey: PRKRCMZHFKTMTR-OKTZHENNSA-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 proprotein convertase subtilisin/kexin type 7 Starlite/ChEMBL References
Homo sapiens proprotein convertase subtilisin/kexin type 6 Starlite/ChEMBL References
Homo sapiens proprotein convertase subtilisin/kexin type 2 Starlite/ChEMBL References
Homo sapiens furin (paired basic amino acid cleaving enzyme) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum PC3-like endoprotease variant B precursor, putative Get druggable targets OG5_130925 All targets in OG5_130925
Brugia malayi celfurPC protein Get druggable targets OG5_127788 All targets in OG5_127788
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative Get druggable targets OG5_130925 All targets in OG5_130925
Echinococcus multilocularis neuroendocrine convertase 2 Get druggable targets OG5_130925 All targets in OG5_130925
Giardia lamblia Furin precursor putative serine protease Get druggable targets OG5_130925 All targets in OG5_130925
Schistosoma japonicum Neuroendocrine convertase 2 precursor, putative Get druggable targets OG5_130925 All targets in OG5_130925
Echinococcus granulosus neuroendocrine convertase 2 Get druggable targets OG5_130925 All targets in OG5_130925
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative Get druggable targets OG5_130925 All targets in OG5_130925
Schistosoma japonicum ko:K01360 proprotein convertase subtilisin/kexin type 2 [EC3.4.21.94], putative Get druggable targets OG5_130925 All targets in OG5_130925
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_130925 All targets in OG5_130925
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) Get druggable targets OG5_130925 All targets in OG5_130925
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_130925 All targets in OG5_130925
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130925 All targets in OG5_130925
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 Get druggable targets OG5_127788 All targets in OG5_127788
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 Get druggable targets OG5_127788 All targets in OG5_127788
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_130925 All targets in OG5_130925
Schistosoma japonicum Proprotein convertase subtilisin/kexin type 6 precursor, putative Get druggable targets OG5_127788 All targets in OG5_127788
Brugia malayi proprotein convertase 2 Get druggable targets OG5_130925 All targets in OG5_130925
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus multilocularis Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 Get druggable targets OG5_127788 All targets in OG5_127788
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_130925 All targets in OG5_130925
Brugia malayi endoprotease bli-4 precursor Get druggable targets OG5_127788 All targets in OG5_127788
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_130925 All targets in OG5_130925
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) Get druggable targets OG5_130925 All targets in OG5_130925
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_130925 All targets in OG5_130925
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_130925 All targets in OG5_130925
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127788 All targets in OG5_127788
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus granulosus furin Get druggable targets OG5_127788 All targets in OG5_127788
Giardia lamblia High cysteine membrane protein Group 2 Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum Furin-like protease 1, isoforms 1/1-X/2 precursor, putative Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus multilocularis Furin 1 Get druggable targets OG5_130925 All targets in OG5_130925
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum Endoprotease bli-4 precursor, putative Get druggable targets OG5_127788 All targets in OG5_127788
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127788 All targets in OG5_127788
Loa Loa (eye worm) proprotein convertase 2 Get druggable targets OG5_130925 All targets in OG5_130925
Loa Loa (eye worm) endoprotease bli-4 Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus granulosus Furin 1 Get druggable targets OG5_130925 All targets in OG5_130925
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_130925 All targets in OG5_130925

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi endoprotease bli-4 precursor proprotein convertase subtilisin/kexin type 2 619 aa 600 aa 43.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni furin-1 (S08 family) 0.0282 0.2978 0.2492
Echinococcus multilocularis 0.0458 0.7071 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0329 0.406 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0437 0.6587 0.9247
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Echinococcus granulosus neuroendocrine convertase 2 0.0437 0.6587 0.6351
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Brugia malayi celfurPC protein 0.0458 0.7071 0.2842
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0329 0.406 0.3649
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Loa Loa (eye worm) hypothetical protein 0.0284 0.3011 0.2527
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Giardia lamblia High cysteine membrane protein Group 2 0.0175 0.0484 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Brugia malayi proprotein convertase 2 0.0437 0.6587 0.1661
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0329 0.406 0.5313
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0329 0.406 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 200 uM Cytotoxicity against human PC3 cells after 72 hrs by MTT assay ChEMBL. 24350995
Ki (binding) = 1.7 nM Inhibition of human PC2 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr ChEMBL. 24350995
Ki (binding) = 5.3 nM Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr ChEMBL. 24350995
Ki (binding) = 27 nM Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr ChEMBL. 24350995
Ki (binding) = 72 nM Inhibition of human PC7 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr ChEMBL. 24350995
T1/2 (ADMET) = 7.2 hr Half life in CD-1 mouse plasma at 0.5 ug/uL by RP-HPLC analysis ChEMBL. 24350995

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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