Detailed information for compound 1390875

Basic information

Technical information
  • TDR Targets ID: 1390875
  • Name: 2-amino-6-(3-diethylaminopropyl)-7-methyl-5-o xo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[5,6-c ]pyridine-3-carbonitrile
  • MW: 482.572 | Formula: C26H34N4O5
  • H donors: 1 H acceptors: 2 LogP: 2.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCCn1c(C)cc2c(c1=O)C(C(=C(O2)N)C#N)c1ccc(c(c1OC)OC)OC)CC
  • InChi: 1S/C26H34N4O5/c1-7-29(8-2)12-9-13-30-16(3)14-20-22(26(30)31)21(18(15-27)25(28)35-20)17-10-11-19(32-4)24(34-6)23(17)33-5/h10-11,14,21H,7-9,12-13,28H2,1-6H3
  • InChiKey: KOHCDDUZCGQUSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-6-(3-diethylaminopropyl)-5-keto-7-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[5,6-c]pyridine-3-carbonitrile
  • MLS000077753
  • SMR000037419
  • MLS001073963
  • STK166745

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.152 0.217
Echinococcus granulosus cpg binding protein 0.0037 0.1619 0.1431
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.5857 1
Echinococcus multilocularis divalent metal transporter DMT1B 0.0122 0.5857 0.5764
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Echinococcus granulosus divalent metal transporter DMT1B 0.0122 0.5857 0.5764
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.022 0.0182
Brugia malayi NRAMP-like transporter K11G12.4 0.0122 0.5857 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Schistosoma mansoni cpg binding protein 0.0035 0.152 0.1488
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.346 0.3435
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0325 0.0108
Toxoplasma gondii divalent metal transporter, putative 0.0122 0.5857 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0122 0.5857 0.5841
Plasmodium falciparum transporter, putative 0.0122 0.5857 0.5
Trichomonas vaginalis helicase, putative 0.0008 0.0182 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.152 0.216
Echinococcus multilocularis cpg binding protein 0.0037 0.1619 0.1431
Schistosoma mansoni divalent metal transporter DMT1B 0.0122 0.5857 0.5841
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0325 0.0108
Plasmodium vivax metal transporter, putative 0.0122 0.5857 0.5
Mycobacterium ulcerans manganese transport protein MntH 0.0122 0.5857 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0075 0.354 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0182 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.5857 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0182 1
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0075 0.354 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Onchocerca volvulus Protein Malvolio homolog 0.0122 0.5857 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Schistosoma mansoni cpg binding protein 0.0037 0.1619 0.1587
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0182 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0182 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.1619 0.1587

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.9285 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) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) 8.1995 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) = 11.2202 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) = 25.0594 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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.

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