Detailed information for compound 1823441

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1268.52 | Formula: C51H101N27O11
  • H donors: 23 H acceptors: 11 LogP: -8.34 Rotable bonds: 61
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CCCNC(=N)N)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCNC(=N)N)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
  • InChi: 1S/C51H101N27O11/c1-27(70-40(83)30(71-29(3)80)15-8-22-65-47(55)56)39(82)72-33(16-9-23-66-48(57)58)43(86)75-35(18-11-25-68-50(61)62)45(88)76-34(17-10-24-67-49(59)60)44(87)74-31(13-4-6-20-52)41(84)73-32(14-5-7-21-53)42(85)77-36(19-12-26-69-51(63)64)46(89)78-37(28(2)79)38(54)81/h27-28,30-37,79H,4-26,52-53H2,1-3H3,(H2,54,81)(H,70,83)(H,71,80)(H,72,82)(H,73,84)(H,74,87)(H,75,86)(H,76,88)(H,77,85)(H,78,89)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t27-,28+,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
  • InChiKey: NOQKKGLLEPBIAP-CIFQRKFTSA-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 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
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 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
Brugia malayi celfurPC 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
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum Proprotein convertase subtilisin/kexin type 6 precursor, putative Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 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
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 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
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 Get druggable targets OG5_127788 All targets in OG5_127788
Brugia malayi endoprotease bli-4 precursor 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
Echinococcus multilocularis Get druggable targets OG5_127788 All targets in OG5_127788
Loa Loa (eye worm) endoprotease bli-4 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
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
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
Loa Loa (eye worm) hypothetical protein 0.0091 0.197 0.197
Brugia malayi nuclear hormone receptor 0.0172 0.9493 0.9432
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Brugia malayi celfurPC protein 0.0143 0.6817 0.6437
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0081 0.1068 0.0393
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0172 0.9493 0.9432
Echinococcus multilocularis FTZ F1 alpha 0.0172 0.9493 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0081 0.1068 0.0393
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0172 0.9493 0.9493
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Schistosoma mansoni nuclear hormone receptor 0.0081 0.1068 0.0393
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0172 0.9493 0.9493
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0172 0.9493 0.9432
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0172 0.9493 0.9432
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0172 0.9493 0.9432
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.3546 0.2774
Echinococcus granulosus furin 0.0177 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Echinococcus multilocularis ecdysone induced protein 78C 0.0172 0.9493 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0091 0.197 0.101
Loa Loa (eye worm) nuclear hormone receptor 0.0081 0.1068 0.1068
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.3886 0.3155
Schistosoma mansoni zinc finger protein 0.0081 0.1068 0.0393
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0172 0.9493 0.9432
Loa Loa (eye worm) hypothetical protein 0.0172 0.9493 0.9493
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0172 0.9493 1
Brugia malayi hypothetical protein 0.0091 0.197 0.101
Loa Loa (eye worm) hypothetical protein 0.0172 0.9493 0.9493
Loa Loa (eye worm) endoprotease bli-4 0.0177 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.9493 0.9493
Schistosoma mansoni nuclear receptor 0.0081 0.1068 0.0393
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0172 0.9493 0.9493
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0172 0.9493 0.9432
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0172 0.9493 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0091 0.197 0.197
Loa Loa (eye worm) hypothetical protein 0.0091 0.197 0.197
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0172 0.9493 0.9454
Loa Loa (eye worm) hypothetical protein 0.0172 0.9493 0.9493
Schistosoma mansoni nuclear hormone receptor 0.0172 0.9493 0.9454
Brugia malayi hypothetical protein 0.0091 0.197 0.101
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0091 0.197 0.1363
Echinococcus multilocularis 0.0143 0.6817 0.6824
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.3546 0.2941
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0172 0.9493 0.9432
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0172 0.9493 0.9454
Brugia malayi nuclear receptor NHR-88 0.0172 0.9493 0.9432
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Brugia malayi photoreceptor-specific nuclear receptor 0.0172 0.9493 0.9432
Loa Loa (eye worm) DR-78 0.0081 0.1068 0.1068
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0172 0.9493 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.197 0.197
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0172 0.9493 0.9493
Schistosoma mansoni nuclear receptor nhr-48 0.0081 0.1068 0.0393
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Echinococcus multilocularis thyroid hormone receptor alpha 0.0172 0.9493 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Onchocerca volvulus Protein ultraspiracle homolog 0.0172 0.9493 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.3886 0.3345
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0172 0.9493 0.9432
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.3546 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0172 0.9493 0.9432
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0172 0.9493 0.9432
Loa Loa (eye worm) steroid hormone receptor 0.0172 0.9493 0.9493
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0172 0.9493 1
Brugia malayi proprotein convertase 2 0.0111 0.3886 0.3155
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0172 0.9493 0.9432
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0172 0.9493 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0172 0.9493 0.9432
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0172 0.9493 0.9493
Onchocerca volvulus 0.0172 0.9493 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0172 0.9493 0.9432
Schistosoma mansoni retinoic acid receptor RXR 0.0172 0.9493 0.9454
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0172 0.9493 0.9454
Loa Loa (eye worm) hypothetical protein 0.0172 0.9493 0.9493
Loa Loa (eye worm) hypothetical protein 0.0177 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0172 0.9493 0.9454
Schistosoma mansoni thyroid hormone receptor 0.0172 0.9493 0.9454
Loa Loa (eye worm) hypothetical protein 0.0091 0.197 0.197
Schistosoma mansoni nuclear receptor 0.0081 0.1068 0.0393
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0172 0.9493 0.9432
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0172 0.9493 0.9493
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0172 0.9493 0.9432
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0172 0.9493 0.9454
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0172 0.9493 0.9432
Onchocerca volvulus Bile acid receptor homolog 0.0172 0.9493 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1068 0.1068
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0172 0.9493 0.9432
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0081 0.1068 0.1068
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.3546 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0172 0.9493 0.9432
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0172 0.9493 0.9432
Brugia malayi steroid hormone receptor 0.0172 0.9493 0.9432
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0172 0.9493 0.9493
Loa Loa (eye worm) hypothetical protein 0.0091 0.197 0.197
Brugia malayi nuclear receptor RXR 0.0091 0.197 0.101
Schistosoma mansoni RAR-like nuclear receptor 0.0172 0.9493 0.9454
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0172 0.9493 0.9454
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0172 0.9493 0.9432
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0172 0.9493 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.9493 0.9493
Schistosoma mansoni nuclear hormone receptor 0.0081 0.1068 0.0393
Echinococcus granulosus FTZ F1 alpha 0.0172 0.9493 0.9432
Schistosoma mansoni steroid hormone receptor ad4bp 0.0172 0.9493 0.9454
Loa Loa (eye worm) hypothetical protein 0.0172 0.9493 0.9493
Brugia malayi Steroid receptor seven-up type 2 0.0172 0.9493 0.9432
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0172 0.9493 0.9493
Echinococcus granulosus ecdysone induced protein 78C 0.0172 0.9493 0.9432
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.3886 0.3155
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0172 0.9493 1
Brugia malayi Nuclear hormone receptor-like 1 0.0091 0.197 0.101
Schistosoma mansoni coup transcription factor 0.0172 0.9493 0.9454
Schistosoma mansoni thyroid hormone receptor 0.0172 0.9493 0.9454
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0091 0.197 0.1363
Brugia malayi Nuclear hormone receptor-like 1 0.0091 0.197 0.101
Brugia malayi ecdysteroid receptor 0.0172 0.9493 0.9432
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0172 0.9493 0.9432
Loa Loa (eye worm) nuclear receptor NHR-67 0.0081 0.1068 0.1068
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0091 0.197 0.1071

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 51 % Inhibition of furin (unknown origin) assessed as HA5-mediated membrane fusion at 100 uM after 36 hrs by cell-based luciferase reporter gene assay ChEMBL. 24359257
Ki (binding) = 25 nM Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins ChEMBL. 24359257
MTD (ADMET) > 10 mg kg-1 Acute toxicity in iv dosed mouse ChEMBL. 24359257
T1/2 (ADMET) = 10 hr Half life in human DU145 cells by HPLC analysis ChEMBL. 24359257

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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