Detailed information for compound 1487727

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 732.828 | Formula: C33H52N10O9
  • H donors: 8 H acceptors: 9 LogP: 1.42 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)CNCCNC(=O)c1[nH]cnc1C(=O)N[C@H](C(=O)OC(C)(C)C)C)NC(=O)c1[nH]cnc1C(=O)NCCNC(=O)OC(C)(C)C)C
  • InChi: 1S/C33H52N10O9/c1-18(2)14-20(43-29(48)25-23(39-17-41-25)27(46)36-12-13-37-31(50)52-33(7,8)9)21(44)15-34-10-11-35-26(45)22-24(40-16-38-22)28(47)42-19(3)30(49)51-32(4,5)6/h16-20,34H,10-15H2,1-9H3,(H,35,45)(H,36,46)(H,37,50)(H,38,40)(H,39,41)(H,42,47)(H,43,48)/t19-,20-/m0/s1
  • InChiKey: GRIWYQPNDWVZJE-PMACEKPBSA-N  


Substructure search Similarity search

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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.03 0.5137 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.03 0.5137 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.03 0.5137 0.4865
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0117 0.053 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0117 0.053 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0117 0.053 0.1032
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0494 1 1
Giardia lamblia High cysteine membrane protein Group 2 0.0183 0.2209 1
Echinococcus granulosus furin 0.0494 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0117 0.053 0.1032
Brugia malayi celfurPC protein 0.0398 0.7602 0.4795
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0117 0.053 0.1032
Echinococcus multilocularis 0.0398 0.7602 1
Loa Loa (eye worm) endoprotease bli-4 0.0494 1 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.03 0.5137 0.6515
Echinococcus granulosus neuroendocrine convertase 2 0.031 0.5393 0.5135
Echinococcus multilocularis neuroendocrine convertase 2 0.031 0.5393 0.6877
Loa Loa (eye worm) hypothetical protein 0.0494 1 1
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0117 0.053 0.053
Loa Loa (eye worm) hypothetical protein 0.0194 0.2465 0.2043
Schistosoma mansoni furin-1 (S08 family) 0.0215 0.2995 0.2995
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0117 0.053 0.1032

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 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.

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