Detailed information for compound 1444193

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.447 | Formula: C23H24N2O5
  • H donors: 1 H acceptors: 3 LogP: 1.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)NCc1ccco1)c1ccc(cc1)C(=O)C
  • InChi: 1S/C23H24N2O5/c1-14(26)15-5-7-16(8-6-15)19-12-17-9-10-20(21(19)22(27)29-2)25(17)23(28)24-13-18-4-3-11-30-18/h3-8,11,17,20H,9-10,12-13H2,1-2H3,(H,24,28)/t17-,20+/m0/s1
  • InChiKey: LYCJMXZZQOPXRM-FXAWDEMLSA-N  


Substructure search Similarity search

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
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 NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0257 0.0696 1
Brugia malayi RE18450p 0.0257 0.0696 1
Echinococcus multilocularis geminin 0.0205 0.0523 0.7506
Loa Loa (eye worm) hypothetical protein 0.0257 0.0696 0.0696
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0257 0.0696 0.5
Onchocerca volvulus Putative fad oxidoreductase 0.0257 0.0696 0.5
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0257 0.0696 0.076
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0257 0.0696 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0257 0.0696 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0257 0.0696 1
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0257 0.0696 1
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.3086 1 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.0257 0.0696 0.5
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0257 0.0696 0.0696
Leishmania major hypothetical protein, conserved 0.0257 0.0696 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0231 0.0252
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0192 0.021
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0257 0.0696 1
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0257 0.0696 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0231 0.0252
Mycobacterium leprae Probable cholesterol oxidase precursor ChoD (cholesterol-O2 oxidoreductase) 0.0257 0.0696 0.0513
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0257 0.0696 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0231 0.0252
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0257 0.0696 1
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0257 0.0696 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0257 0.0696 1
Toxoplasma gondii hypothetical protein 0.0257 0.0696 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0231 0.0039
Loa Loa (eye worm) hypothetical protein 0.0257 0.0696 0.0696
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0257 0.0696 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0257 0.0696 0.0377
Schistosoma mansoni NAD dehydrogenase 0.0257 0.0696 0.0377
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0192 0.021
Schistosoma mansoni hypothetical protein 0.0205 0.0523 0.0198
Mycobacterium tuberculosis Probable reductase 0.0104 0.0192 0.021
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0192 0.021
Echinococcus granulosus geminin 0.0205 0.0523 0.7506
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0261 0.071 1
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0257 0.0696 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0257 0.0696 1
Schistosoma mansoni hypothetical protein 0.0205 0.0523 0.0198
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0257 0.0696 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0261 0.071 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0257 0.0696 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0257 0.0696 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0257 0.0696 0.0377
Schistosoma mansoni fad oxidoreductase 0.0257 0.0696 0.0377
Mycobacterium ulcerans D-amino acid oxidase Aao 0.3086 1 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0257 0.0696 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0192 0.021
Loa Loa (eye worm) hypothetical protein 0.0257 0.0696 0.0696
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0257 0.0696 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.2829 0.9154 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0257 0.0696 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0192 0.021
Mycobacterium leprae Possible thiamine biosynthesis oxidoreductase ThiO 0.0257 0.0696 0.0513
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0257 0.0696 1
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0257 0.0696 1
Schistosoma mansoni fad oxidoreductase 0.0257 0.0696 0.0377
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0257 0.0696 1
Schistosoma mansoni d-amino acid oxidase 0.3086 1 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0257 0.0696 1
Brugia malayi cDNA sequence BC016226 0.0257 0.0696 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1032 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) 16.5113 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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