Detailed information for compound 1501206

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 614.746 | Formula: C37H43FN2O5
  • H donors: 2 H acceptors: 4 LogP: 5.76 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CC[C@@H](C(=O)NC[C@H](c1ccccc1)OC(=O)[C@H](Cc1ccc(cc1)F)CCC=C)CC(=O)N(Cc1ccccc1)CCO
  • InChi: 1S/C37H43FN2O5/c1-3-5-15-32(24-28-18-20-33(38)21-19-28)37(44)45-34(30-16-10-7-11-17-30)26-39-36(43)31(12-4-2)25-35(42)40(22-23-41)27-29-13-8-6-9-14-29/h3-4,6-11,13-14,16-21,31-32,34,41H,1-2,5,12,15,22-27H2,(H,39,43)/t31-,32+,34-/m1/s1
  • InChiKey: NOPBTFLPWKCWON-HWIYEDSRSA-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 nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
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
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.0741 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0272 0.0272
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0087 0.0651 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0087 0.0651 0.0651
Loa Loa (eye worm) hypothetical protein 0.0741 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0201 0.0169
Leishmania major diacylglycerol acyltransferase, putative 0.0087 0.0651 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0087 0.0651 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0033 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.0741 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0201 0.0201
Entamoeba histolytica hypothetical protein 0.0043 0.0033 0.5
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.0741 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0272 0.0272
Brugia malayi diacylglycerol acyltransferase family protein 0.0087 0.0651 0.0651
Onchocerca volvulus 0.0087 0.0651 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0201 0.0169
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0201 0.0201
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.006 0.0272 0.0272
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0201 0.0201
Entamoeba histolytica hypothetical protein 0.0043 0.0033 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0087 0.0651 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0201 0.0201
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0201 0.0169
Toxoplasma gondii dgat2l1-prov protein 0.0087 0.0651 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0272 0.0272
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0201 0.0201
Brugia malayi hypothetical protein 0.0043 0.0033 0.0033
Entamoeba histolytica hypothetical protein 0.0043 0.0033 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0201 0.0169
Schistosoma mansoni hypothetical protein 0.0043 0.0033 0.0033
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0087 0.0651 0.0651

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 69.52 uM PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 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) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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