Detailed information for compound 1369965

Basic information

Technical information
  • TDR Targets ID: 1369965
  • Name: SMR000220667
  • MW: 435.474 | Formula: C27H21N3O3
  • H donors: 0 H acceptors: 0 LogP: 4.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1c2c(ccc3c2cccc3)Oc2c1c(=N)n(cn2)Cc1ccco1
  • InChi: 1S/C27H21N3O3/c1-31-19-11-8-18(9-12-19)23-24-21-7-3-2-5-17(21)10-13-22(24)33-27-25(23)26(28)30(16-29-27)15-20-6-4-14-32-20/h2-14,16,23,28H,15H2,1H3
  • InChiKey: TVZKPSIKBLOQJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • STOCK4S-60896
  • 10-Furan-2-ylmethyl-12-(4-methoxy-phenyl)-10,12-dihydro-7-oxa-8,10-diaza-benzo[a]anthracen-11-ylideneamine
  • MLS000331578

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0193 0.9388 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3058 0.3194
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3058 0.3058
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3058 0.3058
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1278 1
Brugia malayi hypothetical protein 0.003 0.0562 0.0587
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1278 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.1278 0.1278
Echinococcus granulosus sodium channel protein 0.0193 0.9388 0.9388
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1278 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3058 0.3058
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.1278 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3058 0.3194
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3058 0.3058
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0562 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0051 0.1696 0.1696
Brugia malayi TAR-binding protein 0.0076 0.3058 0.3194
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0194 0.0194
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.9573 0.9573
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1278 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0888 0.6946
Onchocerca volvulus 0.0114 0.5078 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0562 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.9573 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1278 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3058 0.3194
Trypanosoma brucei glucosidase, putative 0.0044 0.1278 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1278 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0024 0.0194 0.0194
Schistosoma mansoni alpha-glucosidase 0.0169 0.8089 0.8089
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1278 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1278 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0024 0.0194 0.0203
Schistosoma mansoni voltage-gated potassium channel 0.0055 0.189 0.189
Schistosoma mansoni alpha-glucosidase 0.0169 0.8089 0.8089
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.1278 0.0812
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0024 0.0194 0.0194
Schistosoma mansoni alpha glucosidase 0.0044 0.1278 0.1278
Loa Loa (eye worm) hypothetical protein 0.0024 0.0194 0.0203
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1278 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0051 0.1696 0.1696
Echinococcus multilocularis geminin 0.0205 1 1
Echinococcus multilocularis sodium channel protein 0.0193 0.9388 0.9388
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3058 0.3058
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0051 0.1696 0.1771
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.9573 0.9573
Loa Loa (eye worm) hypothetical protein 0.003 0.0562 0.0587
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.1278 0.1278
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.1278 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1417 0.148
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.1278 0.1336
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3058 0.3194
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1278 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1278 1
Schistosoma mansoni voltage-gated potassium channel 0.0024 0.0194 0.0194
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3058 0.3058
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.9573 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.1278 1
Schistosoma mansoni voltage-gated potassium channel 0.0055 0.189 0.189
Echinococcus granulosus tar DNA binding protein 0.0076 0.3058 0.3058
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0193 0.9388 0.9388
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0051 0.1696 0.1771
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0888 0.6946
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.1278 0.1336
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0562 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.9573 0.9573
Brugia malayi RNA binding protein 0.0076 0.3058 0.3194
Echinococcus granulosus voltage gated potassium channel 0.0024 0.0194 0.0194
Echinococcus multilocularis voltage gated potassium channel 0.0024 0.0194 0.0194

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 12.5893 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 44.6684 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) 50.1187 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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