Detailed information for compound 377056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1099.33 | Formula: C55H82N14O10
  • H donors: 12 H acceptors: 8 LogP: 2.29 Rotable bonds: 34
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCC(C(C(=O)OC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)N/N=C\1/CC[C@@]2(C34[C@H]1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)C
  • InChi: 1S/C55H82N14O10/c1-6-31(4)43(50(75)78-5)66-47(72)37(15-11-24-61-52(58)59)62-46(71)36(14-10-23-60-51(56)57)63-48(73)38(26-30(2)3)64-49(74)39(27-32-12-8-7-9-13-32)65-53(76)68-67-35-20-21-55(77)41-28-34-18-19-40(70)44-42(34)54(55,45(35)79-44)22-25-69(41)29-33-16-17-33/h7-9,12-13,18-19,30-31,33,36-39,41,43,45,70,77H,6,10-11,14-17,20-29H2,1-5H3,(H,62,71)(H,63,73)(H,64,74)(H,66,72)(H4,56,57,60)(H4,58,59,61)(H2,65,68,76)/b67-35-/t31?,36?,37?,38?,39?,41?,43?,45-,54?,55+/m0/s1
  • InChiKey: LFTNSDODCONFQS-UVVRKEFDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis integrin alpha 3 0.1308 0.2886 0.3444
Loa Loa (eye worm) hypothetical protein 0.0396 0.0375 0.0375
Schistosoma mansoni integrin alpha-ps 0.0765 0.139 0.185
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0668 0.1123 0.1191
Echinococcus granulosus integrin alpha ps 0.0367 0.0293 0.0129
Leishmania major telomerase reverse transcriptase, putative 0.0378 0.0324 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.0378 0.0324 0.5
Loa Loa (eye worm) hypothetical protein 0.1291 0.2838 0.2838
Plasmodium falciparum telomerase reverse transcriptase 0.0378 0.0324 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0378 0.0324 0.5
Echinococcus multilocularis integrin alpha ps 0.0765 0.139 0.1532
Brugia malayi Integrin alpha pat-2 precursor 0.1706 0.3983 0.3864
Brugia malayi hypothetical protein 0.065 0.1074 0.0898
Loa Loa (eye worm) hypothetical protein 0.0398 0.038 0.038
Brugia malayi Telomerase reverse transcriptase 0.1006 0.2054 0.1898
Loa Loa (eye worm) hypothetical protein 0.134 0.2973 0.2973
Loa Loa (eye worm) hypothetical protein 0.0941 0.1876 0.1876
Brugia malayi Integrin alpha cytoplasmic region family protein 0.1291 0.2838 0.2697
Echinococcus granulosus integrin alpha ps 0.0765 0.139 0.1532
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0396 0.0375 0.0185
Echinococcus granulosus integrin beta 2 0.3169 0.8013 1
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.1384 0.3095 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.263 0.6528 0.6528
Schistosoma mansoni integrin alpha 0.1706 0.3983 0.6223
Loa Loa (eye worm) integrin beta-2 0.3891 1 1
Echinococcus multilocularis integrin alpha ps 0.0367 0.0293 0.0129
Trypanosoma brucei telomerase reverse transcriptase 0.0378 0.0324 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0378 0.0324 0.5
Loa Loa (eye worm) kelch domain-containing protein family protein 0.065 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0367 0.0293 0.0293
Echinococcus multilocularis integrin beta 2 0.3169 0.8013 1
Brugia malayi Kelch motif family protein 0.065 0.1074 0.0898
Schistosoma mansoni integrin alpha-ps 0.0398 0.038 0.0147
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0668 0.1123 0.1191
Schistosoma mansoni integrin beta subunit 0.2519 0.6223 1
Giardia lamblia Telomerase catalytic subunit 0.0378 0.0324 0.5
Echinococcus granulosus integrin alpha 3 0.1308 0.2886 0.3444
Loa Loa (eye worm) hypothetical protein 0.065 0.1074 0.1074
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0378 0.0324 0.5
Echinococcus multilocularis integrin alpha ps 0.0765 0.139 0.1532

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.2 nM Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]-ethylketazocine as radioligand ChEMBL. 2879914
Ki (binding) = 2.3 nM Binding affinity against Opioid receptor mu 1 of guinea pig brain membranes using 0.5 nM of [3H]-naloxone as radioligand ChEMBL. 2879914
Ki (binding) = 5.7 nM Binding affinity against Opioid receptor delta 1 of guinea pig brain membranes using 1 nM of [3H]-DADLE as radioligand ChEMBL. 2879914

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.