Detailed information for compound 1446160

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.489 | Formula: C24H28N2O6
  • H donors: 1 H acceptors: 3 LogP: 2.94 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C1c1cccc(c1OC)OC)CCN(C)C
  • InChi: 1S/C24H28N2O6/c1-25(2)13-14-26-20(17-7-6-8-18(31-4)23(17)32-5)19(22(28)24(26)29)21(27)15-9-11-16(30-3)12-10-15/h6-12,20,28H,13-14H2,1-5H3
  • InChiKey: INNPULHEBQHBNL-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
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
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative 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
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.006 0.1106 0.1878
Loa Loa (eye worm) malate dehydrogenase 0.006 0.1106 0.2008
Plasmodium vivax malate dehydrogenase, putative 0.0155 0.305 1
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.1407 0.1407
Onchocerca volvulus 0.0287 0.5752 1
Echinococcus granulosus L lactate dehydrogenase 0.0095 0.1814 0.1752
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0762 0.1309
Loa Loa (eye worm) hypothetical protein 0.0043 0.0762 0.1309
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.0626 0.0555
Brugia malayi Malate dehydrogenase, cytoplasmic 0.006 0.1106 0.2013
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5567 1
Onchocerca volvulus 0.0043 0.0762 0.0349
Loa Loa (eye worm) hypothetical protein 0.0043 0.0762 0.1309
Loa Loa (eye worm) hypothetical protein 0.0037 0.0626 0.1031
Echinococcus granulosus malate dehydrogenase 0.006 0.1106 0.104
Echinococcus multilocularis lactate dehydrogenase a 0.0155 0.305 0.2997
Schistosoma mansoni cpg binding protein 0.0037 0.0623 0.0623
Trichomonas vaginalis esterase, putative 0.0043 0.0762 0.1277
Loa Loa (eye worm) hypothetical protein 0.0043 0.0762 0.1309
Brugia malayi beta-lactamase 0.0043 0.0762 0.1314
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Echinococcus multilocularis malate dehydrogenase 0.006 0.1106 0.104
Echinococcus multilocularis L lactate dehydrogenase 0.0095 0.1814 0.1752
Loa Loa (eye worm) hypothetical protein 0.0155 0.305 0.5956
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Onchocerca volvulus 0.0043 0.0762 0.0349
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.006 0.1106 1
Brugia malayi beta-lactamase family protein 0.0043 0.0762 0.1314
Echinococcus granulosus cpg binding protein 0.0037 0.0623 0.0552
Echinococcus granulosus malate dehydrogenase 0.006 0.1106 0.104
Brugia malayi Pre-SET motif family protein 0.0252 0.504 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.006 0.1106 1
Echinococcus multilocularis malate dehydrogenase 0.006 0.1106 0.104
Plasmodium vivax lactate dehydrogenase 0.0155 0.305 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.006 0.1106 1
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Echinococcus multilocularis cpg binding protein 0.0037 0.0623 0.0552
Trypanosoma cruzi malate dehydrogenase, putative 0.006 0.1106 1
Trypanosoma cruzi malate dehydrogenase, putative 0.006 0.1106 1
Leishmania major glycosomal malate dehydrogenase 0.006 0.1106 0.1504
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.006 0.1106 1
Brugia malayi lactate dehydrogenase. 0.0155 0.305 0.5958
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0626 0.0626
Schistosoma mansoni hypothetical protein 0.0494 1 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.006 0.1106 0.2013
Brugia malayi Pre-SET motif family protein 0.0037 0.0626 0.1036
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0155 0.305 0.2997
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0626 0.0626
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.006 0.1106 0.1878
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.006 0.1106 1
Schistosoma mansoni L-lactate dehydrogenase 0.006 0.1106 0.1106
Loa Loa (eye worm) hypothetical protein 0.0043 0.0762 0.1309
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.0626 0.0626
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0762 0.1277
Toxoplasma gondii ABC1 family protein 0.0043 0.0762 0.0564
Schistosoma mansoni cpg binding protein 0.0037 0.0623 0.0623
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0583 0.0512
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0762 0.1277
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Trypanosoma brucei mitochondrial malate dehydrogenase 0.006 0.1106 1
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0762 0.1277
Echinococcus granulosus lactate dehydrogenase a 0.0155 0.305 0.2997
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0762 0.0564
Loa Loa (eye worm) beta-lactamase 0.0043 0.0762 0.1309
Echinococcus multilocularis cytosolic malate dehydrogenase 0.006 0.1106 0.104
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0075 0.0075
Toxoplasma gondii lactate dehydrogenase LDH2 0.0155 0.305 1
Schistosoma mansoni malate dehydrogenase 0.0155 0.305 0.305
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.006 0.1106 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.006 0.1106 0.104
Schistosoma mansoni malate dehydrogenase 0.006 0.1106 0.1106
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.006 0.1106 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0155 0.305 0.2997
Loa Loa (eye worm) hypothetical protein 0.0043 0.0762 0.1309
Leishmania major mitochondrial malate dehydrogenase 0.006 0.1106 0.1504
Echinococcus granulosus lactate dehydrogenase a 0.0155 0.305 0.2997
Echinococcus granulosus cytosolic malate dehydrogenase 0.006 0.1106 0.104
Echinococcus granulosus cytosolic malate dehydrogenase 0.006 0.1106 0.104
Brugia malayi beta-lactamase family protein 0.0043 0.0762 0.1314
Toxoplasma gondii lactate dehydrogenase LDH1 0.0155 0.305 1
Schistosoma mansoni malate dehydrogenase 0.006 0.1106 0.1106
Onchocerca volvulus 0.0037 0.0626 0.0084
Mycobacterium ulcerans malate dehydrogenase 0.006 0.1106 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0029 0.0473 0.0771
Trypanosoma brucei malate dehydrogenase-related 0.006 0.1106 1
Plasmodium falciparum malate dehydrogenase 0.0155 0.305 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0762 0.1277
Giardia lamblia Malate dehydrogenase 0.006 0.1106 0.5
Toxoplasma gondii malate dehydrogenase MDH 0.0155 0.305 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.006 0.1106 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0762 0.0693
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0155 0.305 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0155 0.305 1
Schistosoma mansoni malate dehydrogenase 0.006 0.1106 0.1106
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.006 0.1106 0.1878
Loa Loa (eye worm) hypothetical protein 0.0043 0.0762 0.1309
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Leishmania major malate dehydrogenase, putative 0.006 0.1106 0.1504
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0762 0.1314
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.1245 0.2557
Leishmania major malate dehydrogenase, putative 0.0155 0.305 1
Schistosoma mansoni cpg binding protein 0.0035 0.0582 0.0582
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0762 0.1277
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0118 0.0044
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.0626 0.0626
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.006 0.1106 0.1878
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.0626 0.0555
Schistosoma mansoni L-lactate dehydrogenase 0.0155 0.305 0.305
Trichomonas vaginalis malate dehydrogenase, putative 0.0029 0.0473 0.0771
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0582 0.0943
Plasmodium vivax lactate/malate dehydrogenase, putative 0.006 0.1106 0.1984
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.0626 0.0555
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.504 1
Chlamydia trachomatis malate dehydrogenase 0.006 0.1106 0.5
Trichomonas vaginalis set domain proteins, putative 0.0287 0.5752 1
Leishmania major cytosolic malate dehydrogenase 0.006 0.1106 0.1504
Echinococcus multilocularis lactate dehydrogenase a 0.0155 0.305 0.2997
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.006 0.1106 0.0716
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0118 0.0044
Loa Loa (eye worm) malate dehydrogenase 0.006 0.1106 0.2008
Echinococcus multilocularis lactate dehydrogenase protein 0.0155 0.305 0.2997
Brugia malayi CXXC zinc finger family protein 0.0035 0.0582 0.0948
Trichomonas vaginalis malate dehydrogenase, putative 0.006 0.1106 0.1878
Entamoeba histolytica malate dehydrogenase, putative 0.0155 0.305 1
Onchocerca volvulus 0.0043 0.0762 0.0349
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0762 0.0693
Echinococcus granulosus lactate dehydrogenase protein 0.0155 0.305 0.2997
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0762 0.0762
Leishmania major malate dehydrogenase 0.006 0.1106 0.1504
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0762 0.0762
Echinococcus multilocularis lactate dehydrogenase a 0.0155 0.305 0.2997

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 11.2202 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.