Detailed information for compound 2000773

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.95 | Formula: C23H27ClN6O6
  • H donors: 3 H acceptors: 6 LogP: 1.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)nc2c(c1Cl)onc2C(=O)NCC(C)(C)C
  • InChi: 1S/C23H27ClN6O6/c1-9-7-30-15-11(6-23(17(30)10(2)35-9)19(32)27-21(34)28-20(23)33)26-13-14(29-36-16(13)12(15)24)18(31)25-8-22(3,4)5/h9-10,17H,6-8H2,1-5H3,(H,25,31)(H2,27,28,32,33,34)/t9-,10+,17-/m1/s1
  • InChiKey: MLSYAMMIMKETAR-GPHJXTMHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 membrane NADH dehydrogenase NdhA 0.0099 0.6874 0.8837
Mycobacterium tuberculosis Probable oxidoreductase 0.011 0.7738 1
Loa Loa (eye worm) TAR-binding protein 0.0073 0.4817 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0312 0.0317
Plasmodium vivax thioredoxin reductase, putative 0.0043 0.2529 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.4817 1
Trypanosoma brucei trypanothione reductase 0.0043 0.2529 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0015 0.0312 1
Brugia malayi Cytochrome P450 family protein 0.0014 0.024 0.0497
Treponema pallidum NADH oxidase 0.0015 0.0312 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0015 0.0312 0.0317
Brugia malayi glutathione reductase 0.0043 0.2529 0.5249
Echinococcus granulosus tar DNA binding protein 0.0073 0.4817 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0043 0.2529 0.2985
Brugia malayi Cytochrome P450 family protein 0.0014 0.024 0.0497
Brugia malayi TAR-binding protein 0.0073 0.4817 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0015 0.0312 0.0317
Mycobacterium tuberculosis Probable dehydrogenase 0.0099 0.6874 0.8837
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0015 0.0312 0.0317
Trichomonas vaginalis glutathione reductase, putative 0.0015 0.0312 0.5
Brugia malayi Thioredoxin reductase 0.0043 0.2529 0.5249
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0015 0.0312 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0015 0.0312 1
Mycobacterium tuberculosis Probable reductase 0.0099 0.6874 0.8837
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0312 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0015 0.0312 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0312 0.0317
Giardia lamblia NADH oxidase lateral transfer candidate 0.0015 0.0312 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0044 0.2574 0.5021
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4817 0.465
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0312 0.0317
Plasmodium falciparum thioredoxin reductase 0.0043 0.2529 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0015 0.0312 0.0317
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4817 0.465
Loa Loa (eye worm) glutathione reductase 0.0043 0.2529 0.5001
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.011 0.7738 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0099 0.6874 0.8837
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0312 0.0317
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.011 0.7738 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0312 0.0317
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0099 0.6874 0.8837
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4817 0.465
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0015 0.0312 0.0648
Trypanosoma cruzi trypanothione reductase, putative 0.0043 0.2529 1
Echinococcus multilocularis tar DNA binding protein 0.0073 0.4817 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0015 0.0312 0.0317
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0015 0.0312 0.0317
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0015 0.0312 0.0317
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0312 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0015 0.0312 0.0317
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.4817 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4817 0.465
Echinococcus granulosus thioredoxin glutathione reductase 0.0044 0.2574 0.5021
Toxoplasma gondii thioredoxin reductase 0.0043 0.2529 1
Leishmania major trypanothione reductase 0.0043 0.2529 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4817 0.465
Trichomonas vaginalis mercuric reductase, putative 0.0015 0.0312 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0099 0.6874 0.8837
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0015 0.0312 0.0317
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0015 0.0312 0.0317
Loa Loa (eye worm) RNA binding protein 0.0073 0.4817 1
Plasmodium vivax glutathione reductase, putative 0.0043 0.2529 1
Plasmodium falciparum glutathione reductase 0.0043 0.2529 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0015 0.0312 0.0317
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.011 0.7738 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0015 0.0312 0.0317
Loa Loa (eye worm) thioredoxin reductase 0.0043 0.2529 0.5001
Brugia malayi RNA binding protein 0.0073 0.4817 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 31000 nM BindingDB_Patents: Fluorescence Polarisation Assay. In a black, 384-well polystyrene assay plate, 30 microliters/well of 5 nM Escherichia coli DNA gyrase A/B tetramer and 130 micrograms/ml of topologically relaxed plasmid containing the triplex-forming sequence TTCTTCTTCTTCTTCTTCTTCTTCTTC in an assay buffer consisting of 35 mM Tris-HCl (pH 7.5), 24 mM KCl, 4 mM MgCl2, 2 mM dithiothreitol, 1.8 mM spermidine, 5% (v/v) glycerol, 200 nM bovine serum albumin, 0.8% dimethylsulfoxide, and 0.3 mM ATP may be incubated at ambient temperature for (typically 30 minutes) in the absence or presence of 5-10 different concentrations of test compound. The supercoiling reactions may be quenched by the addition of 10 microliters/well of 40 nM oligodeoxynucleotide probe in 3x triplex-forming buffer consisting of 150 mM NaCl, and 150 mM sodium acetate at pH 3.5. The oligodeoxynucleotide probe may be 5x-BODIPY-FL-labeled TTCTTCTTC. After 60 minutes, the fluorescence anisotropy of the BODIPY-FL may be measured in a Tecan Ultra plate reader, using 485 nM. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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