Detailed information for compound 1495520

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.667 | Formula: C32H38N4O6
  • H donors: 3 H acceptors: 4 LogP: 3.36 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)NC(=O)N(C[C@H]1Oc2c(cccc2C(=O)N(C[C@@H]1C)[C@@H](CO)C)NC(=O)Cc1ccccc1)C
  • InChi: 1S/C32H38N4O6/c1-21-18-36(22(2)20-37)31(39)26-11-8-12-27(34-29(38)17-23-9-6-5-7-10-23)30(26)42-28(21)19-35(3)32(40)33-24-13-15-25(41-4)16-14-24/h5-16,21-22,28,37H,17-20H2,1-4H3,(H,33,40)(H,34,38)/t21-,22+,28+/m0/s1
  • InChiKey: KRXDJJOKEFTQNZ-PFPZSTESSA-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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Protein kinase domain containing protein 0.0016 0.033 0.033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2082 0.2082
Schistosoma mansoni netrin receptor unc5 0.0016 0.033 0.112
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2082 0.2082
Schistosoma mansoni survival motor neuron protein 0.0048 0.1747 0.5934
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0081 0.3206 0.3206
Echinococcus granulosus Ankyrin 0.0016 0.0336 0.0336
Brugia malayi hypothetical protein 0.0072 0.2832 0.2832
Schistosoma mansoni hypothetical protein 0.0048 0.1747 0.5934
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2082 0.2082
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0016 0.033 0.033
Onchocerca volvulus 0.0048 0.1747 0.6168
Echinococcus multilocularis jun protein 0.0092 0.3707 0.3707
Brugia malayi Uncoordinated protein 44 0.0016 0.033 0.033
Brugia malayi Death domain containing protein 0.0016 0.033 0.033
Schistosoma mansoni hypothetical protein 0.0075 0.2944 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0092 0.3707 0.3707
Echinococcus granulosus survival motor neuron protein 1 0.0234 1 1
Brugia malayi bZIP transcription factor family protein 0.0092 0.3707 0.3707
Echinococcus granulosus jun protein 0.0092 0.3707 0.3707
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2082 0.2082
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0016 0.0336 0.1141
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.033 0.033
Schistosoma mansoni jun-related protein 0.0075 0.2944 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.3596 0.3596
Onchocerca volvulus 0.0072 0.2832 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0081 0.3206 0.3206
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2082 0.7071
Onchocerca volvulus Netrin receptor homolog 0.0016 0.033 0.1165
Loa Loa (eye worm) hypothetical protein 0.0016 0.0336 0.0336
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2082 0.2082
Loa Loa (eye worm) hypothetical protein 0.0016 0.033 0.033
Echinococcus multilocularis netrin receptor unc 5 0.0016 0.033 0.033
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0016 0.033 0.033
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0092 0.3707 0.3707
Schistosoma mansoni ankyrin 23/unc44 0.0016 0.033 0.112
Echinococcus multilocularis survival motor neuron protein 1 0.0234 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2082 0.2082
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0016 0.033 0.033
Echinococcus granulosus death domain containing protein 0.0016 0.033 0.033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2082 0.7071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2082 0.7071
Schistosoma mansoni hypothetical protein 0.0016 0.033 0.112
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1747 0.1747
Echinococcus multilocularis Ankyrin 0.0016 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Echinococcus granulosus netrin receptor unc 5 0.0016 0.033 0.033

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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.