Detailed information for compound 1342983

Basic information

Technical information
  • TDR Targets ID: 1342983
  • Name: N-[4-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpuri n-8-yl)sulfanylacetyl]amino]phenyl]propanamid e
  • MW: 458.534 | Formula: C21H26N6O4S
  • H donors: 2 H acceptors: 5 LogP: 1.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c(SCC(=O)Nc2ccc(cc2)NC(=O)CC)nc2c1c(=O)n(c(=O)n2C)C
  • InChi: 1S/C21H26N6O4S/c1-5-11-27-17-18(25(3)21(31)26(4)19(17)30)24-20(27)32-12-16(29)23-14-9-7-13(8-10-14)22-15(28)6-2/h7-10H,5-6,11-12H2,1-4H3,(H,22,28)(H,23,29)
  • InChiKey: FAOPSRPNLJBOMJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[[2-(1,3-dimethyl-2,6-dioxo-7-propyl-purin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
  • N-[4-[[2-[(1,3-dimethyl-2,6-dioxo-7-propyl-8-purinyl)thio]-1-oxoethyl]amino]phenyl]propanamide
  • N-[4-[[2-[(2,6-diketo-1,3-dimethyl-7-propyl-purin-8-yl)thio]acetyl]amino]phenyl]propionamide
  • N-[4-[2-(1,3-dimethyl-2,6-dioxo-7-propyl-purin-8-yl)sulfanylethanoylamino]phenyl]propanamide
  • Oprea1_713940
  • Oprea1_481726
  • ASN 04426602

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis low density lipoprotein receptor (ldl) 0.0006 0.0004 0.0004
Onchocerca volvulus 0.0006 0.0004 0.0004
Echinococcus granulosus low density lipoprotein receptor ldl 0.0006 0.0004 0.0004
Onchocerca volvulus 0.0012 1 1
Onchocerca volvulus 0.0006 0.0004 0.0004
Echinococcus multilocularis low density lipoprotein receptor protein 0.0006 0.0004 0.0004
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0006 0.0004 0.0004
Brugia malayi Low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Brugia malayi nuclear receptor RXR 0.0006 0.1071 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1
Brugia malayi Low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Onchocerca volvulus 0.0006 0.0004 0.0004
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Schistosoma mansoni coup transcription factor 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0006 0.0004 0.0004
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 1
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 1
Echinococcus granulosus 5'partial|Low density lipoprotein receptor class A cysteine rich 0.0006 0.0004 0.0004
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Brugia malayi CUB domain containing protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Brugia malayi Low-density lipoprotein receptor-related protein, putative 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.1071 0.1071
Echinococcus granulosus basement membrane specific heparan sulfate 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Echinococcus granulosus basement membrane specific heparan sulfate 0.0006 0.0004 0.0004
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1
Brugia malayi nuclear hormone receptor 0.0012 1 1
Onchocerca volvulus Terribly reduced optic lobes homolog 0.0006 0.0004 0.0004
Brugia malayi Low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.1071 0.1071
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0006 0.0004 0.0004
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.1071 0.1071
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Echinococcus granulosus low density lipoprotein receptor protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.1071 0.1071
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.1071 0.1071
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0006 0.0004 0.0004
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 1
Schistosoma mansoni hypothetical protein 0.0006 0.0004 0.0004
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.1071 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Schistosoma mansoni hypothetical protein 0.0006 0.0004 0.0004
Brugia malayi Low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 1
Onchocerca volvulus Arrow homolog 0.0006 0.0004 0.0004
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Loa Loa (eye worm) calcium binding EGF domain-containing protein 0.0006 0.0004 0.0004
Brugia malayi nuclear receptor NHR-88 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.1071 0.1071
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.1071 0.1071
Echinococcus multilocularis Low density lipoprotein receptor, class A, cysteine rich 0.0006 0.0004 0.0004
Loa Loa (eye worm) low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0006 0.0004 0.0004
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0006 0.0004 0.0004
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 1
Brugia malayi basement membrane proteoglycan precursor 0.0006 0.0004 0.0004
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Brugia malayi steroid hormone receptor 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Onchocerca volvulus 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Brugia malayi hypothetical protein 0.0006 0.1071 0.1071
Echinococcus granulosus low density lipoprotein receptor ldl 0.0006 0.0004 0.0004
Onchocerca volvulus Bile acid receptor homolog 0.0012 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Echinococcus multilocularis low density lipoprotein receptor (ldl) 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 1
Onchocerca volvulus 0.0006 0.0004 0.0004
Brugia malayi hypothetical protein 0.0006 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Brugia malayi Low-density lipoprotein receptor domain class A containing protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 1
Echinococcus multilocularis Low density lipoprotein receptor, class A, cysteine rich 0.0006 0.0004 0.0004
Brugia malayi enteropeptidase precursor 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.1071 0.1071
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0006 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0006 0.0004 0.0004
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0006 0.0004 0.0004
Schistosoma mansoni low-density lipoprotein receptor (ldl) 0.0006 0.0004 0.0004
Onchocerca volvulus 0.0006 0.0004 0.0004
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 1
Echinococcus multilocularis Low density lipoprotein receptor, class A, cysteine rich 0.0006 0.0004 0.0004
Echinococcus granulosus Low density lipoprotein receptor class A cysteine rich 0.0006 0.0004 0.0004

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 34.6491 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP2 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 38.8769 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP1 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489043, AID492948] ChEMBL. No reference
Potency (functional) 38.8769 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: V1B Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 38.8769 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: THP1 Hit Validation. (Class of assay: confirmatory) 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

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
Plasmodium falciparum 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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