Detailed information for compound 1029550

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 737.855 | Formula: C40H43N13O2
  • H donors: 9 H acceptors: 0 LogP: 4.65 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)N[C@@H]1C[C@H](Nc2ccc(c3c2cccc3)NC(=N)N)[C@H](C[C@H]1Oc1ccc(c2c1cccc2)NC(=N)N)Oc1ccc(c2c1cccc2)NC(=N)N
  • InChi: 1S/C40H43N13O2/c41-37(42)50-28-14-13-27(21-7-1-2-8-22(21)28)49-31-19-32(53-40(47)48)36(55-34-18-16-30(52-39(45)46)24-10-4-6-12-26(24)34)20-35(31)54-33-17-15-29(51-38(43)44)23-9-3-5-11-25(23)33/h1-18,31-32,35-36,49H,19-20H2,(H4,41,42,50)(H4,43,44,51)(H4,45,46,52)(H4,47,48,53)/t31-,32+,35-,36+/m0/s1
  • InChiKey: YZDIAOQOBLBMDP-IOVVEOIZSA-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 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127788 All targets in OG5_127788
Brugia malayi celfurPC protein Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus granulosus furin 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
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 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
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 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 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
Loa Loa (eye worm) endoprotease bli-4 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 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 japonicum Endoprotease bli-4 precursor, putative 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
Echinococcus multilocularis 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

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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.3417 1
Brugia malayi celfurPC protein 0.0143 0.4848 0.4744
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.3417 0.3359
Brugia malayi Bromodomain containing protein 0.0085 0.2519 0.2368
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.1279 0.1102
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.0709 0.0626
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0068 0.181 0.1737
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.3417 1
Schistosoma mansoni bromodomain containing protein 0.0072 0.1976 0.3167
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0743 0.1032
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.0709 0.0626
Loa Loa (eye worm) hypothetical protein 0.0046 0.0931 0.0931
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.3566 0.3436
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0743 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0743 0.1032
Brugia malayi endoprotease bli-4 precursor 0.0177 0.624 0.6164
Schistosoma mansoni survival motor neuron protein 0.0055 0.1279 0.2049
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0743 0.1032
Loa Loa (eye worm) hypothetical protein 0.0081 0.2321 0.2321
Schistosoma mansoni hypothetical protein 0.0055 0.1279 0.2049
Echinococcus granulosus Furin 1 0.0042 0.0743 0.0661
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.3566 0.3508
Echinococcus multilocularis 0.0143 0.4848 0.4802
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0042 0.0743 0.1191
Loa Loa (eye worm) hypothetical protein 0.0049 0.102 0.102
Echinococcus multilocularis survival motor neuron protein 1 0.027 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0089 0.0142
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0743 0.1032
Loa Loa (eye worm) endoprotease bli-4 0.0177 0.624 0.624
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.3417 0.3359
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 0.624 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.624 0.624
Loa Loa (eye worm) hypothetical protein 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1866 0.1866
Schistosoma mansoni hypothetical protein 0.0034 0.0436 0.0699
Echinococcus multilocularis Furin 1 0.0042 0.0743 0.0661
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0068 0.181 0.1737
Echinococcus granulosus furin 0.0177 0.624 0.6206
Loa Loa (eye worm) proprotein convertase 2 0.0042 0.0743 0.0743
Giardia lamblia High cysteine membrane protein Group 2 0.0066 0.1718 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0743 0.1032
Onchocerca volvulus 0.0055 0.1279 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0822 0.0822
Brugia malayi Bromodomain containing protein 0.0044 0.0818 0.0633
Echinococcus granulosus survival motor neuron protein 1 0.027 1 1
Schistosoma mansoni furin-1 (S08 family) 0.0077 0.2174 0.3484
Brugia malayi proprotein convertase 2 0.0111 0.3566 0.3436
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.3566 0.3508

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.37 Inhibition of human recombinant furin-dependent anthrax protective antigen processing ChEMBL. 18977558
Ki (binding) = 0.423 uM Inhibition of human recombinant furin-dependent anthrax protective antigen processing ChEMBL. 18977558

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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