Detailed information for compound 1476631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1357.68 | Formula: C69H108N14O14
  • H donors: 11 H acceptors: 14 LogP: 5.17 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H]1N/C=C(/NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C1=O)C[C@@H](C2)O)C(C)C)[C@@H](CC)C)CC(C)C)\C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)Cc1ccccc1)[C@H](CC)C)C
  • InChi: 1S/C69H108N14O14/c1-13-40(10)55(64(92)74-46(58(86)72-35-53(70)85)32-43-22-17-16-18-23-43)78-61(89)50-25-19-27-80(50)67(95)48-34-71-57(42(12)15-3)69(97)83-36-44(84)33-52(83)62(90)77-54(39(8)9)63(91)79-56(41(11)14-2)65(93)75-47(31-38(6)7)66(94)82-29-21-26-51(82)68(96)81-28-20-24-49(81)60(88)73-45(30-37(4)5)59(87)76-48/h16-18,22-23,34,37-42,44-47,49-52,54-57,71,84H,13-15,19-21,24-33,35-36H2,1-12H3,(H2,70,85)(H,72,86)(H,73,88)(H,74,92)(H,75,93)(H,76,87)(H,77,90)(H,78,89)(H,79,91)/b48-34+/t40-,41+,42-,44+,45-,46-,47-,49-,50-,51-,52-,54-,55-,56-,57-/m0/s1
  • InChiKey: VYGNFUUPOSIKCC-BHUKRSPCSA-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
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0459 1 1
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0459 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.015 0.076 0.076
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0459 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0459 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.015 0.076 0.076
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0407 0.8457 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0459 1 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0407 0.8457 1
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0459 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0407 0.8457 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0407 0.8457 0.5
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0459 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.015 0.076 0.0149
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0407 0.8457 0.5
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0459 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0459 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0459 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.015 0.076 0.0149
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0459 1 1
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0459 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 3.61 uM Cytotoxicity against mouse L5178Y cells ChEMBL. 20599387
IC50 (ADMET) = 30 uM Cytotoxicity against human THP1 cells assessed as cell growth inhibition after 48 hrs by resazurin dye reduction method ChEMBL. 26213786
IZ (functional) = 10 mm Antimicrobial activity against Escherichia coli at 5 to 10 uL ChEMBL. 20599387
IZ (functional) = 25 mm Antimicrobial activity against Candida albicans at 5 to 10 uL ChEMBL. 20599387
MIC90 (functional) = 2 uM Antitubercular activity against Mycobacterium tuberculosis after 6 days by resazurin dye reduction method ChEMBL. 26213786

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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