Detailed information for compound 1067402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.489 | Formula: C24H27N3O3
  • H donors: 1 H acceptors: 2 LogP: 4.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C)OC
  • InChi: 1S/C24H27N3O3/c1-15-10-16(2)12-17(11-15)27-22-7-5-6-21(20(22)14-25-27)26-24(28)19-13-18(29-3)8-9-23(19)30-4/h8-14,21H,5-7H2,1-4H3,(H,26,28)
  • InChiKey: FXMXEBHEBMSMKO-UHFFFAOYSA-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
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 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 granulosus guanine nucleotide binding protein Gs subunit 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
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
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 UDP-glucose 4-epimerase 0.0396 0.9589 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0151 0.335 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.029 0.5
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0396 0.9589 1
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0396 0.9589 1
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0396 0.9589 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.3039 0.3169
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0234 0.5469 0.5704
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0396 0.9589 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.029 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0138 0.3039 0.3169
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.3039 0.3169
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0097 0.0101
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0151 0.335 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.3039 0.3169
Brugia malayi follicle stimulating hormone receptor 0.0234 0.5469 0.5704
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.3039 0.3169
Treponema pallidum fructose-bisphosphate aldolase 0.0308 0.7365 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0138 0.3039 0.3169
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1047 0.1092
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0563 0.0587
Brugia malayi hypothetical protein 0.003 0.029 0.0302
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0396 0.9589 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0138 0.3039 0.3169
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.029 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0563 0.0587
Echinococcus granulosus UDP glucose 4 epimerase 0.0396 0.9589 1
Loa Loa (eye worm) hypothetical protein 0.003 0.029 0.0302
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0396 0.9589 1
Toxoplasma gondii UDP-glucose 4-epimerase 0.0396 0.9589 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1047 0.1092
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0138 0.3039 0.3169
Trypanosoma brucei UDP-galactose 4-epimerase 0.0412 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0563 0.0587
Brugia malayi hypothetical protein 0.002 0.0015 0.0016
Leishmania major udp-glc 4-epimerase, putative 0.0412 1 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.0097 0.0101
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0396 0.9589 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0138 0.3039 0.3169
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1047 0.1092
Loa Loa (eye worm) hypothetical protein 0.006 0.1047 0.1092
Brugia malayi UDP galactose 4'-epimerase 0.0396 0.9589 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0151 0.335 0.5
Echinococcus multilocularis UDP glucose 4 epimerase 0.0396 0.9589 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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