Detailed information for compound 1874785

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.468 | Formula: C25H23N3O3
  • H donors: 1 H acceptors: 2 LogP: 5.39 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1/N=C(/c1c(C)nn(c1O)c1ccccc1)\c1ccccc1
  • InChi: 1S/C25H23N3O3/c1-17-23(25(29)28(27-17)19-12-8-5-9-13-19)24(18-10-6-4-7-11-18)26-21-15-14-20(30-2)16-22(21)31-3/h4-16,29H,1-3H3/b26-24+
  • InChiKey: FFLFJCZBPVXJOS-SHHOIMCASA-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 bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative 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
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein 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
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji domain containing protein 0.0092 0.7378 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.2213 0.3307
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1958 0.1747
Brugia malayi jmjC domain containing protein 0.0045 0.2213 0.1741
Brugia malayi Bromodomain containing protein 0.0046 0.236 0.1897
Loa Loa (eye worm) hypothetical protein 0.006 0.3921 0.5859
Loa Loa (eye worm) hypothetical protein 0.006 0.3903 0.5833
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.6692 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1796 0.1299
Schistosoma mansoni hypothetical protein 0.0043 0.205 0.2778
Plasmodium falciparum phd finger protein, putative 0.0035 0.1138 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.2664 0.2472
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1138 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.5219 0.5094
Brugia malayi Bromodomain containing protein 0.0038 0.1455 0.0937
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.1138 0.0906
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1138 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.205 0.1842
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.2213 0.2999
Brugia malayi PHD-finger family protein 0.0035 0.1138 0.0601
Loa Loa (eye worm) hypothetical protein 0.0049 0.2686 0.4014
Loa Loa (eye worm) hypothetical protein 0.0046 0.237 0.3541
Loa Loa (eye worm) hypothetical protein 0.0035 0.1138 0.1701
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.1138 0.0906
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.2213 0.2009
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2044 0.1835
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.5219 0.5094
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.205 0.1842
Schistosoma mansoni hypothetical protein 0.0041 0.1796 0.2434
Brugia malayi Bromodomain containing protein 0.0091 0.7263 0.7097
Loa Loa (eye worm) hypothetical protein 0.0052 0.2941 0.4395
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.205 0.2778
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 1 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.5698 0.7722
Schistosoma mansoni hypothetical protein 0.0035 0.1138 0.1543
Entamoeba histolytica hypothetical protein 0.0043 0.205 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.1138 0.1701
Loa Loa (eye worm) hypothetical protein 0.0041 0.1796 0.2684
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.2213 0.2999
Onchocerca volvulus Alhambra homolog 0.0035 0.1138 0.5
Echinococcus granulosus jumonji domain containing protein 0.0049 0.2664 0.2472
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3903 0.3534
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0255 0.0346
Entamoeba histolytica hypothetical protein 0.0043 0.205 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3903 0.5833
Giardia lamblia PHD finger protein 15 0.0035 0.1138 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.205 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3903 0.3534
Echinococcus granulosus peregrin 0.0038 0.1455 0.1231
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.5286 0.7899
Entamoeba histolytica hypothetical protein 0.0043 0.205 0.5
Echinococcus multilocularis peregrin 0.0038 0.1455 0.1231
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.1138 0.1543
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2044 0.1835
Brugia malayi hypothetical protein 0.0043 0.205 0.1568

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 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) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 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) 10.4179 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.