Detailed information for compound 330482

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 725.759 | Formula: C40H40FN3O9
  • H donors: 2 H acceptors: 2 LogP: 6.89 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)c1c(C(=O)NNCCc2ccc(cc2)F)n(c2c1c1cc(OC)c(cc1oc2=O)OC)CCc1ccc(c(c1)OC)OC
  • InChi: 1S/C40H40FN3O9/c1-47-28-13-9-24(19-31(28)49-3)16-18-44-37(39(45)43-42-17-15-23-7-11-26(41)12-8-23)35(25-10-14-29(48-2)32(20-25)50-4)36-27-21-33(51-5)34(52-6)22-30(27)53-40(46)38(36)44/h7-14,19-22,42H,15-18H2,1-6H3,(H,43,45)
  • InChiKey: UNLXQUKWINYTAG-UHFFFAOYSA-N  

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
Brugia malayi ribonucleotide reductase 2 0.0138 0.0735 0.0735
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0059 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0026 0.0047 0.0047
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0045 0.0161 0.0161
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.1645 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0138 0.0735 0.0171
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0045 0.0161 0.0161
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0138 0.0735 0.0159
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1531 0.93 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.1645 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0138 0.0735 0.0735
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0138 0.0735 0.0571
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0045 0.0161 0.0161
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1531 0.93 1
Brugia malayi ADAM-TS Spacer 1 family protein 0.0026 0.0047 0.0047
Brugia malayi Integrin beta pat-3 precursor 0.0667 0.3988 0.3988
Brugia malayi Kelch motif family protein 0.0103 0.052 0.052
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0138 0.0735 0.0735
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.1645 1 1
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0045 0.0161 0.0161
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0138 0.0735 0.0735
Mycobacterium ulcerans transcriptional regulator NrdR 0.0114 0.0586 0.0452
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0551 0.327 0.3081
Echinococcus granulosus integrin beta 2 0.0491 0.2906 0.2906
Brugia malayi hypothetical protein 0.0103 0.052 0.052
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0138 0.0735 0.0735
Loa Loa (eye worm) hypothetical protein 0.0103 0.052 0.052
Echinococcus multilocularis integrin beta 2 0.0491 0.2906 0.2906
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0138 0.0735 0.0571
Schistosoma mansoni integrin beta subunit 0.0388 0.2271 0.2271
Loa Loa (eye worm) hypothetical protein 0.0045 0.0161 0.0161
Mycobacterium leprae conserved hypothetical protein 0.0114 0.0586 0.0452
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.1645 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.1645 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0138 0.0735 0.0171
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0138 0.0735 0.0571
Brugia malayi ADAMTS-like protease 0.0026 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0026 0.0047 0.0047
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0138 0.0735 0.0571
Loa Loa (eye worm) integrin beta-2 0.0667 0.3988 0.3988
Echinococcus multilocularis adam 0.0069 0.0308 0.0308
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.1645 1 1
Brugia malayi hypothetical protein 0.0059 0.0247 0.0247
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.047 0.2774 0.22
Echinococcus granulosus adam 0.0069 0.0308 0.0308
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0138 0.0735 0.0571
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.1645 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0138 0.0735 0.0571
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0103 0.052 0.052
Brugia malayi angiogenesis inhibito 0.0026 0.0047 0.0047
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1531 0.93 1
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.1645 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1531 0.93 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1531 0.93 0.5
Loa Loa (eye worm) reprolysin 0.0045 0.0161 0.0161
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1645 1 1
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.1645 1 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.1645 1 1
Brugia malayi Reprolysin 0.0026 0.0047 0.0047
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.1645 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.004 uM inhibitory activity of compound against Multidrug resistant HCT116/VM46 cell line treated with Vinblastine ChEMBL. 15546712
IC50 (functional) = 0.004 uM inhibitory activity of compound against Multidrug resistant HCT116/VM46 cell line treated with Vinblastine ChEMBL. 15546712
IC50 (functional) = 0.1 uM inhibitory activity of compound against Multidrug resistance HCT116/VM46 cell line treated with Doxorubucin ChEMBL. 15546712
IC50 (functional) = 0.1 uM inhibitory activity of compound against Multidrug resistance HCT116/VM46 cell line treated with Doxorubucin ChEMBL. 15546712
IC50 (functional) = 20 uM Intrinsic cytotoxic activity of the compound against Multidrug resistant HCT116/VM46 cell line ChEMBL. 15546712
IC50 (functional) = 20 uM Intrinsic cytotoxic activity of the compound against Multidrug resistant HCT116/VM46 cell line ChEMBL. 15546712
IC50 (functional) = 30 uM Intrinsic cytotoxic activity of the compound against wild type HCT116 cell line ChEMBL. 15546712
IC50 (functional) = 30 uM Intrinsic cytotoxic activity of the compound against wild type HCT116 cell line ChEMBL. 15546712
Reversion (functional) = 100 % Multi drug resistance reversal in HCT116/VM46 cell line treated with Vinblastine ChEMBL. 15546712
Reversion (functional) = 100 % Multi drug resistance reversal in HCT116/VM46 cell line treated with Doxorubucin ChEMBL. 15546712
Reversion (functional) = 100 % Multi drug resistance reversal in HCT116/VM46 cell line treated with Vinblastine ChEMBL. 15546712
Reversion (functional) = 100 % Multi drug resistance reversal in HCT116/VM46 cell line treated with Doxorubucin ChEMBL. 15546712

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15546712

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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