Detailed information for compound 1526496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.551 | Formula: C27H30N4O5
  • H donors: 1 H acceptors: 4 LogP: 3.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C1N(CCN(C)C)C(=O)C(=C1C(=O)c1cnn(c1C)c1ccccc1)O
  • InChi: 1S/C27H30N4O5/c1-17-20(16-28-31(17)19-9-7-6-8-10-19)25(32)23-24(18-11-12-21(35-4)22(15-18)36-5)30(14-13-29(2)3)27(34)26(23)33/h6-12,15-16,24,33H,13-14H2,1-5H3
  • InChiKey: HCFQANOUNFNAJJ-UHFFFAOYSA-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 lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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 japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0151 0.4535 1
Onchocerca volvulus Bile acid receptor homolog 0.0151 0.4535 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0151 0.4535 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0151 0.4535 1
Schistosoma mansoni ets-related 0.0265 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.008 0.1157 0.1157
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Echinococcus multilocularis thyroid hormone receptor alpha 0.0151 0.4535 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Loa Loa (eye worm) hypothetical protein 0.0075 0.0929 0.0929
Loa Loa (eye worm) hypothetical protein 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.008 0.1157 0.1157
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.1532 0.3378
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0151 0.4535 0.4535
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0151 0.4535 0.4535
Onchocerca volvulus 0.0151 0.4535 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0244 0.0244
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0071 0.0752 0.1657
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0151 0.4535 0.4535
Brugia malayi conserved hypotetical protein 0.0071 0.0752 0.0752
Schistosoma mansoni gabp alpha 0.0087 0.1532 0.1532
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0151 0.4535 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0071 0.0752 0.1657
Echinococcus granulosus Nuclear hormone receptor HR96 0.0071 0.0752 0.1657
Schistosoma mansoni nuclear hormone receptor 0.0151 0.4535 0.4535
Brugia malayi ecdysteroid receptor 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.0151 0.4535 0.4535
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0151 0.4535 0.4535
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0151 0.4535 0.4535
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2857 0.6299
Brugia malayi jmjC domain containing protein 0.0115 0.2857 0.2857
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.008 0.1157 0.255
Loa Loa (eye worm) hypothetical protein 0.008 0.1157 0.1157
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0151 0.4535 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0151 0.4535 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1157 0.1157
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0151 0.4535 0.4535
Brugia malayi Nuclear hormone receptor-like 1 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.0151 0.4535 0.4535
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0151 0.4535 0.4535
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0151 0.4535 0.4535
Schistosoma mansoni retinoid-x-receptor (RXR) 0.008 0.1157 0.1157
Schistosoma mansoni thyroid hormone receptor 0.0151 0.4535 0.4535
Brugia malayi Nuclear hormone receptor-like 1 0.008 0.1157 0.1157
Loa Loa (eye worm) steroid hormone receptor 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Brugia malayi nuclear hormone receptor 0.0071 0.0752 0.0752
Echinococcus multilocularis FTZ F1 alpha 0.0151 0.4535 1
Schistosoma mansoni nuclear receptor 0.0071 0.0752 0.0752
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0071 0.0752 0.1657
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0071 0.0752 0.1657
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Loa Loa (eye worm) nuclear receptor NHR-67 0.0071 0.0752 0.0752
Echinococcus multilocularis nuclear receptor nhr 48 0.0071 0.0752 0.1657
Schistosoma mansoni jumonji domain containing protein 0.0092 0.173 0.173
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0071 0.0752 0.0752
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.008 0.1157 0.1157
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Schistosoma mansoni nuclear receptor nhr-48 0.0071 0.0752 0.0752
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0151 0.4535 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.1532 0.1532
Brugia malayi hypothetical protein 0.008 0.1157 0.1157
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0151 0.4535 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Brugia malayi hypothetical protein 0.008 0.1157 0.1157
Brugia malayi orphan nuclear receptor NR2E1 0.0071 0.0752 0.0752
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0151 0.4535 0.4535
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0151 0.4535 0.4535
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.0151 0.4535 0.4535
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2857 0.6299
Brugia malayi tailless protein 0.0071 0.0752 0.0752
Schistosoma mansoni thyroid hormone receptor 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.0151 0.4535 0.4535
Schistosoma mansoni zinc finger protein 0.0071 0.0752 0.0752
Schistosoma mansoni steroid hormone receptor ad4bp 0.0151 0.4535 0.4535
Echinococcus granulosus nuclear receptor nhr 48 0.0071 0.0752 0.1657
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0151 0.4535 0.4535
Brugia malayi Nuclear hormone receptor-like 1 0.008 0.1157 0.1157
Echinococcus multilocularis ecdysone induced protein 78C 0.0151 0.4535 1
Brugia malayi nuclear hormone receptor 0.0151 0.4535 0.4535
Brugia malayi photoreceptor-specific nuclear receptor 0.0151 0.4535 0.4535
Brugia malayi nuclear receptor RXR 0.008 0.1157 0.1157
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.008 0.1157 0.255
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0071 0.0752 0.0752
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0151 0.4535 0.4535
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0151 0.4535 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.4535 0.4535
Brugia malayi Nuclear hormone receptor E75 0.0071 0.0752 0.0752
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0151 0.4535 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0151 0.4535 0.4535
Schistosoma mansoni RAR-like nuclear receptor 0.0151 0.4535 0.4535
Echinococcus granulosus ecdysone induced protein 78C 0.0151 0.4535 1
Loa Loa (eye worm) DR-78 0.0071 0.0752 0.0752
Brugia malayi Ets-domain containing protein 0.0087 0.1532 0.1532
Schistosoma mansoni nuclear receptor 0.0071 0.0752 0.0752
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0151 0.4535 1
Brugia malayi Ets-domain containing protein 0.0087 0.1532 0.1532
Schistosoma mansoni retinoic acid receptor RXR 0.0151 0.4535 0.4535
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.1532 0.3378
Loa Loa (eye worm) hypothetical protein 0.0151 0.4535 0.4535
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0071 0.0752 0.0752
Brugia malayi nuclear receptor RXR 0.0071 0.0752 0.0752
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0071 0.0752 0.0752
Loa Loa (eye worm) nuclear hormone receptor 0.0071 0.0752 0.0752
Loa Loa (eye worm) hypothetical protein 0.0151 0.4535 0.4535
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0151 0.4535 0.4535
Brugia malayi nuclear receptor NHR-88 0.0151 0.4535 0.4535
Brugia malayi hypothetical protein 0.0071 0.0752 0.0752
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.008 0.1157 0.1157
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0151 0.4535 0.4535
Brugia malayi Steroid receptor seven-up type 2 0.0151 0.4535 0.4535
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0071 0.0752 0.1657
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0151 0.4535 0.4535
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.008 0.1157 0.1157
Brugia malayi steroid hormone receptor 0.0151 0.4535 0.4535
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.083 0.083
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0151 0.4535 0.4535
Brugia malayi Nuclear hormone receptor E75 0.0071 0.0752 0.0752
Echinococcus granulosus FTZ F1 alpha 0.0151 0.4535 1
Schistosoma mansoni nuclear hormone receptor 0.0071 0.0752 0.0752
Schistosoma mansoni nuclear hormone receptor 0.0071 0.0752 0.0752
Brugia malayi nuclear hormone receptor family member odr-7 0.0071 0.0752 0.0752
Echinococcus granulosus thyroid hormone receptor alpha 0.0071 0.0752 0.1657
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0151 0.4535 0.4535
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0151 0.4535 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0151 0.4535 0.4535
Brugia malayi hypothetical protein 0.0071 0.0752 0.0752
Brugia malayi ecdysone receptor 0.0071 0.0752 0.0752
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0151 0.4535 0.4535
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0151 0.4535 1
Schistosoma mansoni coup transcription factor 0.0151 0.4535 0.4535
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0071 0.0752 0.1657
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0151 0.4535 1
Brugia malayi nuclear receptor NHR-67 0.0071 0.0752 0.0752
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0071 0.0752 0.1657
Loa Loa (eye worm) hypothetical protein 0.0071 0.0752 0.0752
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0071 0.0752 0.1657
Loa Loa (eye worm) fli-1 protein 0.0265 1 1
Brugia malayi nuclear receptor NHR-88 0.0071 0.0752 0.0752
Brugia malayi nuclear hormone receptor family member nhr-6 0.0071 0.0752 0.0752
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0151 0.4535 0.4535
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0151 0.4535 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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