Detailed information for compound 1924520

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.532 | Formula: C22H28N2O7S
  • H donors: 1 H acceptors: 6 LogP: 3.5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)NC1C2CC3CC1CC(C2)C3)OC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
  • InChi: 1S/C22H28N2O7S/c1-3-18(21(25)23-20-15-7-12-6-13(9-15)10-16(20)8-12)31-22(26)14-4-5-19(32(2,29)30)17(11-14)24(27)28/h4-5,11-13,15-16,18,20H,3,6-10H2,1-2H3,(H,23,25)
  • InChiKey: OKEYLXGAJZVHLC-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens paired box 8 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Onchocerca volvulus Get druggable targets OG5_139945 All targets in OG5_139945
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) pax transcription factor protein 2 Get druggable targets OG5_139945 All targets in OG5_139945
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH2 domain containing protein 0.0144 0.474 0.474
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0246 0.0489
Schistosoma mansoni hypothetical protein 0.0041 0.104 0.1904
Loa Loa (eye worm) hypothetical protein 0.006 0.1724 0.1724
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0246 0.0246
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0246 0.0246
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.5022 1
Onchocerca volvulus 0.0291 1 1
Schistosoma mansoni hypothetical protein 0.0152 0.5022 0.9197
Schistosoma mansoni hypothetical protein 0.0019 0.0246 0.045
Schistosoma mansoni hypothetical protein 0.0019 0.0246 0.045
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1724 0.1724
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.474 0.474
Loa Loa (eye worm) hypothetical protein 0.0041 0.104 0.104
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0246 0.0489
Schistosoma mansoni thyroid hormone receptor 0.0164 0.546 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.474 0.474
Echinococcus granulosus GPCR family 2 0.0019 0.0246 0.0489
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1724 0.1724
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0246 0.045
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.546 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0246 0.0246
Schistosoma mansoni hypothetical protein 0.0019 0.0246 0.045
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1724 0.1724
Schistosoma mansoni thyroid hormone receptor 0.0164 0.546 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.5022 0.9197
Schistosoma mansoni hypothetical protein 0.0019 0.0246 0.045
Echinococcus multilocularis GPCR, family 2 0.0019 0.0246 0.045
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0246 0.0246
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.104 0.104
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0246 0.045

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 8.07 uM PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.1 um PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ] ChEMBL. No reference
Potency (functional) 1.1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2: Probe Summary. (Class of assay: summary) [Related pubchem assays (depositor defined):AID1469, AID1479, AID1567, AID1568, AID1570, AID1571, AID1573, AID2444, AID2447, AID2448, AID2449, AID2455, AID2479, AID2487, AID2490, AID2552] ChEMBL. No reference
Potency (functional) 4.4668 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) = 5.2 um PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ] ChEMBL. No reference
Potency (functional) 5.6234 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) = 7.6 um PUBCHEM_BIOASSAY: Cell Viability Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1485, 1469, 1572, 1570 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of PTHR Inhibitors: 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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