Detailed information for compound 1598592

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.542 | Formula: C24H27F3N2O5S
  • H donors: 2 H acceptors: 3 LogP: 5.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1CC1(C)C(=O)Nc2c1cc(cc2)S(=O)(=O)NC1CCCCC1)OC(F)(F)F
  • InChi: 1S/C24H27F3N2O5S/c1-23(14-15-12-17(34-24(25,26)27)8-11-21(15)33-2)19-13-18(9-10-20(19)28-22(23)30)35(31,32)29-16-6-4-3-5-7-16/h8-13,16,29H,3-7,14H2,1-2H3,(H,28,30)
  • InChiKey: LESWAOXAXWMMHJ-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 parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0204 0.3668 1
Brugia malayi RNA binding protein 0.0204 0.3668 0.3668
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0288 0.0382
Schistosoma mansoni hypothetical protein 0.0053 0.0412 0.1124
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0074 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0288 0.0785
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0288 0.0785
Brugia malayi latrophilin 2 splice variant baaae 0.0115 0.1738 0.1738
Echinococcus granulosus transcription factor btf3 0.0037 0.0074 0.0098
Schistosoma mansoni transcription factor btf3 0.0037 0.0074 0.0202
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0288 0.0382
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0384 0.7532 1
Schistosoma mansoni tar DNA-binding protein 0.0204 0.3668 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0288 0.0288
Onchocerca volvulus 0.0034 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0498 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.0074 0.5
Echinococcus multilocularis GPCR, family 2 0.0053 0.0412 0.0548
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0053 0.0412 0.0548
Loa Loa (eye worm) hypothetical protein 0.0115 0.1738 0.1738
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0288 0.0382
Loa Loa (eye worm) RNA binding protein 0.0204 0.3668 0.3668
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0168 0.288 0.288
Brugia malayi Latrophilin receptor protein 2 0.0053 0.0412 0.0412
Schistosoma mansoni tar DNA-binding protein 0.0204 0.3668 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0288 0.0382
Schistosoma mansoni hypothetical protein 0.0053 0.0412 0.1124
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0288 0.0785
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0053 0.0412 0.0412
Plasmodium falciparum basic transcription factor 3b, putative 0.0037 0.0074 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0034 0 0.5
Toxoplasma gondii NAC domain-containing protein 0.0037 0.0074 0.5
Entamoeba histolytica transcription factor BTF3, putative 0.0037 0.0074 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0034 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0204 0.3668 0.487
Brugia malayi beta-NAC-like protein 0.0037 0.0074 0.0074
Echinococcus multilocularis transcription factor btf3 0.0037 0.0074 0.0098
Schistosoma mansoni tar DNA-binding protein 0.0204 0.3668 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0053 0.0412 0.0412
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0034 0 0.5
Schistosoma mansoni hypothetical protein 0.0053 0.0412 0.1124
Brugia malayi Calcitonin receptor-like protein seb-1 0.0168 0.288 0.288
Schistosoma mansoni hypothetical protein 0.0115 0.1738 0.4739
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0204 0.3668 0.3668
Loa Loa (eye worm) hypothetical protein 0.0053 0.0412 0.0412
Trypanosoma brucei transcription factor BTF3, putative 0.0037 0.0074 0.5
Echinococcus granulosus tar DNA binding protein 0.0204 0.3668 0.487
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0053 0.0412 0.0548
Echinococcus granulosus GPCR family 2 0.0053 0.0412 0.0548
Leishmania major basic transcription factor 3a, putative 0.0037 0.0074 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0074 0.5
Schistosoma mansoni hypothetical protein 0.0053 0.0412 0.1124
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0074 0.5
Schistosoma mansoni tar DNA-binding protein 0.0204 0.3668 1
Loa Loa (eye worm) TAR-binding protein 0.0204 0.3668 0.3668
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0074 0.5
Brugia malayi TAR-binding protein 0.0204 0.3668 0.3668
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0288 0.0288
Loa Loa (eye worm) ICD-1 protein 0.0037 0.0074 0.0074
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0074 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0204 0.3668 0.3668
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0384 0.7532 1
Plasmodium vivax basic transcription factor 3b, putative 0.0037 0.0074 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 59.613 uM PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the GAA850 frataxin (FXN) promoter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540364, AID588328, AID588350, AID588351] ChEMBL. No reference
EC50 (functional) > 59.613 uM PUBCHEM_BIOASSAY: Counterscreen for activators of the GAA850 frataxin promoter: luminescence-based cell-based high throughput dose response assay to identify activators of the GAA30 frataxin promoter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540364, AID588328, AID588350, AID588351] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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