Detailed information for compound 1884683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1350.61 | Formula: C56H83N15O16S4
  • H donors: 16 H acceptors: 17 LogP: -2.93 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N2)CC)CCC1)Cc1cnc[nH]1)NC(=O)CN)[C@@H](CC)C
  • InChi: 1S/C56H83N15O16S4/c1-6-11-34-47(77)64-35(18-29-13-15-31(73)16-14-29)48(78)69-41(56(86)87)26-91-90-24-39-51(81)66-37(22-72)49(79)65-36(19-30-21-58-27-59-30)55(85)71-17-10-12-42(71)53(83)61-32(8-3)46(76)67-40(25-89-88-23-38(50(80)68-39)60-43(74)20-57)52(82)70-44(28(5)7-2)54(84)62-33(9-4)45(75)63-34/h13-16,21,27-28,32-42,44,72-73H,6-12,17-20,22-26,57H2,1-5H3,(H,58,59)(H,60,74)(H,61,83)(H,62,84)(H,63,75)(H,64,77)(H,65,79)(H,66,81)(H,67,76)(H,68,80)(H,69,78)(H,70,82)(H,86,87)/t28-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,44+/m1/s1
  • InChiKey: ACNPMZFMSRFWEG-JUZAAQJGSA-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

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta2 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 487 aa 34.3 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 32.8 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 538 aa 24.9 %
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 569 aa 25.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 42.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 516 aa 42.1 %
Echinococcus granulosus acetylcholine receptor subunit beta 1 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 523 aa 35.9 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 532 aa 24.2 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 500 aa 33.8 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 569 aa 25.8 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 510 aa 38.6 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 476 aa 30.3 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 481 aa 38.0 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor; alpha3/beta2   500 aa 476 aa 41.4 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 546 aa 26.0 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 509 aa 40.3 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 463 aa 36.1 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 549 aa 24.0 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 463 aa 36.1 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 502 aa 34.7 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 524 aa 38.7 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 507 aa 37.9 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 491 aa 37.7 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta2   500 aa 477 aa 39.2 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 514 aa 26.1 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor; alpha3/beta2   500 aa 486 aa 24.3 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor; alpha3/beta2   500 aa 521 aa 40.1 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta2   500 aa 482 aa 42.5 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta2   500 aa 508 aa 34.3 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor; alpha3/beta2   500 aa 511 aa 40.9 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor; alpha3/beta2   500 aa 492 aa 39.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus solute carrier family 5 0.1852 1 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.1852 1 1
Loa Loa (eye worm) hypothetical protein 0.0473 0.1771 1
Loa Loa (eye worm) hypothetical protein 0.0473 0.1771 1
Echinococcus granulosus high affinity choline transporter 1 0.0473 0.1771 0.1771
Echinococcus multilocularis sodium:glucose cotransporter 2 0.1852 1 1
Brugia malayi Sodium:solute symporter family protein 0.0473 0.1771 1
Schistosoma mansoni inositol transporter 0.1852 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0473 0.1771 0.5
Onchocerca volvulus 0.0473 0.1771 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0473 0.1771 0.1771
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0473 0.1771 0.1771
Echinococcus multilocularis high affinity choline transporter 1 0.0473 0.1771 0.1771
Brugia malayi GH02984p 0.0473 0.1771 1
Echinococcus multilocularis solute carrier family 5 0.1852 1 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.1852 1 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.1852 1 1
Schistosoma mansoni inositol transporter 0.1852 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1934 nM Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay ChEMBL. 24649848
IC50 (binding) > 10000 nM Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay ChEMBL. 24649848
IC50 (binding) > 10000 nM Antagonist activity at rat alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay ChEMBL. 24649848
Inhibition (binding) = 84.5 % Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect at 10 uM after 30 mins by fluorescent membrane potential assay relative to mecamylamine ChEMBL. 24649848

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

No literature references available for this target.

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