Detailed information for compound 1362341

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.652 | Formula: C35H33N3O7
  • H donors: 1 H acceptors: 4 LogP: 4.23 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H]1C[C@]23C(=CC(=C([C@@H]3N(c3c2cccc3)Cc2ccccc2)C(=O)OC)C(=O)OC)N1C(=O)NCc1ccccc1
  • InChi: 1S/C35H33N3O7/c1-43-31(39)24-18-28-35(19-27(32(40)44-2)38(28)34(42)36-20-22-12-6-4-7-13-22)25-16-10-11-17-26(25)37(21-23-14-8-5-9-15-23)30(35)29(24)33(41)45-3/h4-18,27,30H,19-21H2,1-3H3,(H,36,42)/t27-,30-,35+/m0/s1
  • InChiKey: GEDNRUWKUDVUQE-HXWCQALGSA-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
Echinococcus multilocularis tar DNA binding protein 0.0065 0.465 1
Brugia malayi glutathione reductase 0.0039 0.2288 0.492
Echinococcus granulosus tar DNA binding protein 0.0065 0.465 1
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.2288 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0088 0.6774 0.8837
Leishmania major hypothetical protein, conserved 0.0025 0.1082 0.473
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0013 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.2288 0.2985
Loa Loa (eye worm) TAR-binding protein 0.0065 0.465 1
Loa Loa (eye worm) glutathione reductase 0.0039 0.2288 0.338
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0098 0.7665 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Plasmodium vivax glutathione reductase, putative 0.0039 0.2288 1
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.2288 1
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.2288 0.338
Plasmodium falciparum glutathione reductase 0.0039 0.2288 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0013 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1082 0.473
Schistosoma mansoni tar DNA-binding protein 0.0065 0.465 0.465
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0013 0 0.5
Brugia malayi RNA binding protein 0.0065 0.465 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1082 0.473
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.2335 0.5021
Schistosoma mansoni tar DNA-binding protein 0.0065 0.465 0.465
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.2335 0.5021
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0088 0.6774 0.8837
Brugia malayi hypothetical protein 0.0016 0.0269 0.0578
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1082 0.473
Schistosoma mansoni tar DNA-binding protein 0.0065 0.465 0.465
Brugia malayi TAR-binding protein 0.0065 0.465 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1082 0.473
Loa Loa (eye worm) RNA binding protein 0.0065 0.465 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1082 0.473
Trichomonas vaginalis mercuric reductase, putative 0.0013 0 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1082 0.473
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0088 0.6774 0.8837
Trichomonas vaginalis glutathione reductase, putative 0.0013 0 0.5
Brugia malayi hypothetical protein 0.0025 0.1082 0.2327
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1082 0.473
Schistosoma mansoni tar DNA-binding protein 0.0065 0.465 0.465
Plasmodium falciparum thioredoxin reductase 0.0039 0.2288 1
Brugia malayi Thioredoxin reductase 0.0039 0.2288 0.492
Trypanosoma brucei trypanothione reductase 0.0039 0.2288 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.465 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0088 0.6774 0.8837
Treponema pallidum NADH oxidase 0.0013 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0098 0.7665 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.465 1
Leishmania major trypanothione reductase 0.0039 0.2288 1
Toxoplasma gondii thioredoxin reductase 0.0039 0.2288 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0098 0.7665 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0088 0.6774 0.8837
Mycobacterium tuberculosis Probable reductase 0.0088 0.6774 0.8837
Mycobacterium tuberculosis Probable oxidoreductase 0.0098 0.7665 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.465 0.465

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 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.

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