Detailed information for compound 1366928

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.404 | Formula: C19H24N2O5
  • H donors: 1 H acceptors: 2 LogP: 2.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc2c([nH]1)cc(c(c2)OC)OC
  • InChi: 1S/C19H24N2O5/c1-4-26-19(23)12-6-5-7-21(11-12)18(22)15-8-13-9-16(24-2)17(25-3)10-14(13)20-15/h8-10,12,20H,4-7,11H2,1-3H3
  • InChiKey: UONDEABHLDTSGG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0029 0.36 0.5
Mycobacterium leprae putative cytochrome p450 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0029 0.36 0.5
Leishmania major cytochrome p450-like protein 0.0029 0.36 0.5
Loa Loa (eye worm) CYP4Cod1 0.0029 0.36 0.767
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0029 0.36 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0029 0.36 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.4688 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4688 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0029 0.36 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0754
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0029 0.36 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni hypothetical protein 0.0029 0.36 0.36
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0029 0.36 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0029 0.36 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.36 0.767
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0029 0.36 0.5
Trypanosoma brucei cytochrome P450, putative 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.36 0.5
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Loa Loa (eye worm) cytochrome P450 0.0029 0.36 0.767
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0651 0.0651
Echinococcus multilocularis 0.0029 0.36 0.7305
Trichomonas vaginalis helicase, putative 0.0008 0.0542 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8869 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Mycobacterium leprae Conserved hypothetical protein 0.0029 0.36 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Schistosoma mansoni cytochrome P450 0.0029 0.36 0.36
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0029 0.36 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 1
Leishmania major cytochrome p450-like protein 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0029 0.36 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0029 0.36 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4403 0.4403
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.36 0.7683
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0029 0.36 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4688 0.4688
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0029 0.36 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0956 0.0754
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0029 0.36 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0029 0.36 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0029 0.36 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0029 0.36 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4403 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0029 0.36 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0029 0.36 0.5
Brugia malayi Cytochrome P450 family protein 0.0029 0.36 0.7683
Brugia malayi CXXC zinc finger family protein 0.0035 0.4403 1
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.36 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0029 0.36 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0029 0.36 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0029 0.36 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0029 0.36 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0029 0.36 0.5
Brugia malayi cytochrome P450 0.0029 0.36 0.7683
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0029 0.36 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0029 0.36 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0029 0.36 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0029 0.36 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0029 0.36 0.5
Brugia malayi Cytochrome P450 family protein 0.0029 0.36 0.7683
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0029 0.36 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0029 0.36 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.36 0.5
Brugia malayi Cytochrome P450 family protein 0.0029 0.36 0.7683
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0029 0.36 0.5
Onchocerca volvulus 0.0035 0.4403 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.36 0.767
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.36 0.767
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0029 0.36 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0029 0.36 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0029 0.36 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0029 0.36 0.7305
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 1
Leishmania major cytochrome p450-like protein 0.0029 0.36 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3753 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) = 10 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) 13.1154 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) 31.6228 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) 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
Potency (functional) 89.1251 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

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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