Detailed information for compound 1537095

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.503 | Formula: C24H27N5O2
  • H donors: 2 H acceptors: 4 LogP: 3.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccccc1)CCCNC(=O)Cn1ncc2c(c1O)nc1c2cc(cc1)C
  • InChi: 1S/C24H27N5O2/c1-3-28(18-8-5-4-6-9-18)13-7-12-25-22(30)16-29-24(31)23-20(15-26-29)19-14-17(2)10-11-21(19)27-23/h4-6,8-11,14-15,31H,3,7,12-13,16H2,1-2H3,(H,25,30)
  • InChiKey: YERZEOOKQJWWHZ-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 v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum Thyroid hormone receptor alpha, putative 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
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
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
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 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 mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
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 %
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1683 0.1683
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.5994 1
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.2957 0.4934
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1217 0.203
Schistosoma mansoni hypothetical protein 0.0043 0.1217 0.1217
Entamoeba histolytica hypothetical protein 0.0043 0.1217 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1683 0.3054
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1683 0.3054
Brugia malayi hypothetical protein 0.0043 0.1217 0.1217
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1683 0.1683
Brugia malayi Ets-domain containing protein 0.0087 0.2957 0.2957
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1683 0.1683
Loa Loa (eye worm) fli-1 protein 0.0265 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1683 0.2808
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.2957 0.2957
Schistosoma mansoni thyroid hormone receptor 0.0164 0.5994 0.5994
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1683 0.1683
Entamoeba histolytica hypothetical protein 0.0043 0.1217 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1683 0.2808
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.5512 0.9195
Entamoeba histolytica hypothetical protein 0.0043 0.1217 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1217 0.5
Schistosoma mansoni gabp alpha 0.0087 0.2957 0.2957
Brugia malayi Ets-domain containing protein 0.0087 0.2957 0.2957
Schistosoma mansoni ets-related 0.0265 1 1
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.2957 0.5366
Schistosoma mansoni hypothetical protein 0.0152 0.5512 0.5512
Schistosoma mansoni thyroid hormone receptor 0.0164 0.5994 0.5994
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.5512 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1217 0.2208
Loa Loa (eye worm) hypothetical protein 0.0075 0.2456 0.2456
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1683 0.1683
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1217 0.1217

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0398 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 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) 3.9811 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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) 14.581 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] 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

Species name Source Reference Is orphan
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.

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