Detailed information for compound 400005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1615.7 | Formula: C73H102N18O24
  • H donors: 23 H acceptors: 25 LogP: -5.86 Rotable bonds: 61
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc1c[nH]c2c1cccc2)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)Cc1ccccc1)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)N)Cc1nc[nH]c1)CCC(=O)N)C
  • InChi: 1S/C73H102N18O24/c1-7-35(4)58(70(111)91-60(37(6)93)72(113)87-48(68(109)88-57(34(2)3)73(114)115)27-39-31-78-42-17-12-11-16-41(39)42)89-64(105)45(20-23-53(75)95)82-71(112)59(36(5)92)90-69(110)49(28-40-32-76-33-79-40)84-62(103)44(19-22-52(74)94)80-66(107)50(29-55(98)99)85-63(104)46(21-24-54(96)97)81-67(108)51(30-56(100)101)86-65(106)47(26-38-14-9-8-10-15-38)83-61(102)43-18-13-25-77-43/h8-12,14-17,31-37,43-51,57-60,77-78,92-93H,7,13,18-30H2,1-6H3,(H2,74,94)(H2,75,95)(H,76,79)(H,80,107)(H,81,108)(H,82,112)(H,83,102)(H,84,103)(H,85,104)(H,86,106)(H,87,113)(H,88,109)(H,89,105)(H,90,110)(H,91,111)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t35-,36+,37+,43-,44-,45-,46-,47-,48-,49-,50-,51-,57-,58-,59-,60-/m0/s1
  • InChiKey: HPEUMRSQJIMNNE-XUKHUTAZSA-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
Homo sapiens membrane associated guanylate kinase, WW and PDZ domain containing 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06112 membrane-associated guanylate kinase-related, putative Get druggable targets OG5_129479 All targets in OG5_129479
Echinococcus granulosus membrane associated guanylate kinase ww and pdz Get druggable targets OG5_129479 All targets in OG5_129479
Echinococcus multilocularis Get druggable targets OG5_129479 All targets in OG5_129479
Schistosoma mansoni membrane associated guanylate kinase inverted related Get druggable targets OG5_129479 All targets in OG5_129479
Echinococcus granulosus membrane associated guanylate kinase ww and pdz Get druggable targets OG5_129479 All targets in OG5_129479
Echinococcus granulosus 3'partial|membrane associated guanylate kinase ww and pdz Get druggable targets OG5_129479 All targets in OG5_129479
Echinococcus granulosus membrane associated guanylate kinase, WW and PDZ Get druggable targets OG5_129479 All targets in OG5_129479
Echinococcus multilocularis membrane associated guanylate kinase ww and pdz Get druggable targets OG5_129479 All targets in OG5_129479
Brugia malayi PDZ domain containing protein Get druggable targets OG5_129479 All targets in OG5_129479
Echinococcus multilocularis membrane associated guanylate kinase, WW and PDZ Get druggable targets OG5_129479 All targets in OG5_129479
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129479 All targets in OG5_129479
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129479 All targets in OG5_129479
Schistosoma mansoni membrane associated guanylate kinase inverted related Get druggable targets OG5_129479 All targets in OG5_129479
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) nuclear hormone receptor family member nhr-31 0.0033 0.2852 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0033 0.2852 0.2852
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0033 0.2852 0.2852
Schistosoma mansoni thyroid hormone receptor 0.0033 0.2852 0.2852
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0033 0.2852 0.2852
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0033 0.2852 0.2852
Loa Loa (eye worm) hypothetical protein 0.0033 0.2852 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.2852 1
Brugia malayi hypothetical protein 0.0017 0.0305 0.0305
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0033 0.2852 0.2852
Entamoeba histolytica hypothetical protein 0.0077 1 0.5
Onchocerca volvulus 0.0033 0.2852 1
Brugia malayi nuclear hormone receptor 0.0033 0.2852 0.2852
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0033 0.2852 0.2852
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0033 0.2852 0.2852
Brugia malayi hypothetical protein 0.0017 0.0305 0.0305
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0033 0.2852 0.2852
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.003 0.2381 0.2381
Entamoeba histolytica hypothetical protein 0.0077 1 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0033 0.2852 0.2852
Schistosoma mansoni steroid hormone receptor ad4bp 0.0033 0.2852 0.2852
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0017 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0017 0.0305 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0033 0.2852 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0033 0.2852 1
Echinococcus multilocularis membrane associated guanylate kinase, WW and PDZ 0.003 0.2381 0.2381
Loa Loa (eye worm) steroid hormone receptor 0.0033 0.2852 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0033 0.2852 0.2852
Brugia malayi nuclear receptor NHR-88 0.0033 0.2852 0.2852
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0033 0.2852 0.2852
Echinococcus multilocularis thyroid hormone receptor alpha 0.0033 0.2852 0.2852
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0017 0.0305 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0033 0.2852 1
Echinococcus granulosus membrane associated guanylate kinase, WW and PDZ 0.003 0.2381 0.2381
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0033 0.2852 0.2852
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.003 0.2381 0.2381
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0033 0.2852 0.2852
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.0042 0.4319 0.4319
Brugia malayi ecdysteroid receptor 0.0033 0.2852 0.2852
Echinococcus granulosus 3'partial|membrane associated guanylate kinase ww and pdz 0.003 0.2381 0.2381
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0017 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0033 0.2852 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0033 0.2852 0.2852
Echinococcus multilocularis 0.0042 0.4319 0.4319
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0033 0.2852 0.2852
Echinococcus multilocularis FTZ F1 alpha 0.0033 0.2852 0.2852
Brugia malayi photoreceptor-specific nuclear receptor 0.0033 0.2852 0.2852
Loa Loa (eye worm) hypothetical protein 0.0017 0.0305 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0033 0.2852 0.2852
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0017 0.0305 0.0305
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0033 0.2852 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0033 0.2852 0.2852
Loa Loa (eye worm) hypothetical protein 0.0033 0.2852 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0305 0.1071
Loa Loa (eye worm) hypothetical protein 0.0031 0.2497 0.8754
Brugia malayi PDZ domain containing protein 0.0031 0.2497 0.2497
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.2852 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0033 0.2852 0.2852
Echinococcus multilocularis membrane associated guanylate kinase ww and pdz 0.003 0.2381 0.2381
Brugia malayi Nuclear hormone receptor-like 1 0.0033 0.2852 0.2852
Schistosoma mansoni hypothetical protein 0.0077 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0033 0.2852 0.2852
Schistosoma mansoni coup transcription factor 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0033 0.2852 0.2852
Schistosoma mansoni thyroid hormone receptor 0.0033 0.2852 0.2852
Onchocerca volvulus Protein ultraspiracle homolog 0.0033 0.2852 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0033 0.2852 0.2852
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.0042 0.4319 0.4319
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0033 0.2852 1
Schistosoma mansoni RAR-like nuclear receptor 0.0033 0.2852 0.2852
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0033 0.2852 0.2852
Schistosoma mansoni nuclear hormone receptor 0.0033 0.2852 0.2852
Entamoeba histolytica hypothetical protein 0.0077 1 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0077 1 1
Brugia malayi steroid hormone receptor 0.0033 0.2852 0.2852
Onchocerca volvulus Bile acid receptor homolog 0.0033 0.2852 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0305 0.1071
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0033 0.2852 0.2852
Loa Loa (eye worm) hypothetical protein 0.0033 0.2852 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0033 0.2852 0.2852
Entamoeba histolytica hypothetical protein 0.0077 1 0.5
Brugia malayi nuclear receptor RXR 0.0017 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.003 0.2381 0.8346
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0033 0.2852 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0017 0.0305 0.0305
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0033 0.2852 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0033 0.2852 0.2852
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0033 0.2852 0.2852
Echinococcus granulosus FTZ F1 alpha 0.0033 0.2852 0.2852
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0033 0.2852 0.2852
Loa Loa (eye worm) hypothetical protein 0.0017 0.0305 0.1071
Loa Loa (eye worm) hypothetical protein 0.0033 0.2852 1
Echinococcus granulosus ecdysone induced protein 78C 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0305 0.0305
Brugia malayi Steroid receptor seven-up type 2 0.0033 0.2852 0.2852
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0033 0.2852 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0033 0.2852 0.2852

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.74 uM Inhibitory concentration for MAGI-3 PDZ2 domain ChEMBL. 12161160
IC50 (binding) = 0.74 uM Inhibitory concentration for MAGI-3 PDZ2 domain ChEMBL. 12161160
Kd (binding) = 0.02 uM Dissociation constant for binding to MAGI-3 PDZ2 domain ChEMBL. 12161160
Kd (binding) = 0.02 uM Dissociation constant for binding to MAGI-3 PDZ2 domain ChEMBL. 12161160

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.