Detailed information for compound 1520510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 575.735 | Formula: C30H42FN3O5S
  • H donors: 2 H acceptors: 4 LogP: 4.7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@H](CN(CC2CCCCC2)C)Oc2c(CC1=O)cc(cc2)NS(=O)(=O)c1ccc(cc1)F)C
  • InChi: 1S/C30H42FN3O5S/c1-21-17-34(22(2)20-35)30(36)16-24-15-26(32-40(37,38)27-12-9-25(31)10-13-27)11-14-28(24)39-29(21)19-33(3)18-23-7-5-4-6-8-23/h9-15,21-23,29,32,35H,4-8,16-20H2,1-3H3/t21-,22+,29-/m0/s1
  • InChiKey: PDBJVVYDADTSQQ-KERYWQKISA-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Echinococcus granulosus GPCR family 2 0.0019 0.0122 0.0122
Onchocerca volvulus 0.0029 0.0233 0.092
Brugia malayi beta-lactamase family protein 0.0035 0.0299 0.0299
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0299 0.0299
Onchocerca volvulus 0.0035 0.0299 0.1189
Brugia malayi MH2 domain containing protein 0.0117 0.1193 0.1193
Schistosoma mansoni hypothetical protein 0.0165 0.1729 0.1729
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.0019 0.0122 0.0122
Brugia malayi beta-lactamase family protein 0.0035 0.0299 0.0299
Schistosoma mansoni cytochrome b 0.0918 1 1
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0008 0.0008
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0299 0.5
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0035 0.0299 0.0299
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1193 0.1193
Trichomonas vaginalis set domain proteins, putative 0.0231 0.2452 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0233 0.0225
Echinococcus multilocularis geminin 0.0165 0.1729 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0299 0.0299
Schistosoma mansoni dishevelled 0.0009 0.0008 0.0008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0233 0.0233
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0233 0.0233
Leishmania major hypothetical protein, conserved 0.0035 0.0299 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0008 0.0008
Mycobacterium ulcerans hypothetical protein 0.0035 0.0299 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0299 0.0299
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0233 0.0233
Brugia malayi Pre-SET motif family protein 0.0203 0.2144 0.2144
Schistosoma mansoni dep domain containing protein 0.0009 0.0008 0.0008
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0122 0.0122
Echinococcus granulosus cytochrome B 0.0918 1 1
Mycobacterium ulcerans lipase LipD 0.0035 0.0299 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0299 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0122 0.0122
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0008 0.0008
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0008 0.0047
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.2379 1
Schistosoma mansoni hypothetical protein 0.0019 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.006 0.0574 0.0574
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.2144 0.2144
Brugia malayi hypothetical protein 0.0009 0.0008 0.0008
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0008 0.0008
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0008 0.0008
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0122 0.0706
Brugia malayi Pre-SET motif family protein 0.0029 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0035 0.0299 0.0299
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0008 0.0008
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0221 0.0221
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0299 0.0068
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0233 0.0233
Onchocerca volvulus 0.0035 0.0299 0.1189
Loa Loa (eye worm) hypothetical protein 0.0041 0.0365 0.0365
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0019 0.0122 0.0122
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0008 0.0047
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0299 0.0299
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1193 0.1193
Schistosoma mansoni hypothetical protein 0.0019 0.0122 0.0122
Toxoplasma gondii cytochrome b 0.0918 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0035 0.0299 0.0299
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0122 0.0122
Toxoplasma gondii ABC1 family protein 0.0035 0.0299 0.0291
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0233 0.0233
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0122 0.0122
Schistosoma mansoni hypothetical protein 0.0041 0.0365 0.0365
Loa Loa (eye worm) beta-lactamase 0.0035 0.0299 0.0299
Brugia malayi beta-lactamase 0.0035 0.0299 0.0299
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0008 0.0047
Plasmodium falciparum cytochrome b 0.0918 1 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0008 0.0047
Loa Loa (eye worm) hypothetical protein 0.0035 0.0299 0.0299
Onchocerca volvulus 0.0035 0.0299 0.1189
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0122 0.0122
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0176 0.1848 0.1848
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0365 0.0365
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0008 0.0008
Brugia malayi N-terminal motif family protein 0.0176 0.1848 0.1848
Plasmodium vivax cytochrome b 0.0918 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0299 0.5
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0008 0.0008
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0233 0.1346
Toxoplasma gondii apocytochrome b, putative 0.0918 1 1
Schistosoma mansoni cytochrome b 0.0918 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0299 0.0299
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0299 0.5
Loa Loa (eye worm) cytochrome b 0.0918 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0299 0.0299
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0233 0.1346
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0299 0.0299
Echinococcus multilocularis GPCR, family 2 0.0019 0.0122 0.0706
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0299 0.1728
Schistosoma mansoni dishevelled 0.0009 0.0008 0.0008
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0008 0.0008
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0299 0.5
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0008 0.0008
Mycobacterium leprae Probable lipase LipE 0.0035 0.0299 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.1848 0.7529
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0918 1 0.5
Brugia malayi DIX domain containing protein 0.0009 0.0008 0.0008
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0165 0.1729 0.1729
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0122 0.0122
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0008 0.0047
Onchocerca volvulus 0.0231 0.2452 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0574 0.0574
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0299 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0122 0.0706
Echinococcus granulosus geminin 0.0165 0.1729 0.1729
Brugia malayi hypothetical protein 0.0009 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0029 0.0233 0.0233
Mycobacterium ulcerans beta-lactamase 0.0035 0.0299 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 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) 20.5962 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) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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) 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.