Detailed information for compound 329174

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 729.772 | Formula: C39H43N3O11
  • H donors: 1 H acceptors: 2 LogP: 5.25 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)c1c2c3cc(OC)c(cc3oc(=O)c2n(c1C(=O)NN1CCC2(CC1)OCCO2)CCc1ccc(c(c1)OC)OC)OC
  • InChi: 1S/C39H43N3O11/c1-45-26-9-7-23(19-29(26)47-3)11-14-42-35(37(43)40-41-15-12-39(13-16-41)51-17-18-52-39)33(24-8-10-27(46-2)30(20-24)48-4)34-25-21-31(49-5)32(50-6)22-28(25)53-38(44)36(34)42/h7-10,19-22H,11-18H2,1-6H3,(H,40,43)
  • InChiKey: CLCBWZMHMPQGGU-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
Onchocerca volvulus 0.0324 0.2372 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0871 1 1
Schistosoma mansoni tyrosine kinase 0.0742 0.8197 0.7636
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0658 0.7019 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0658 0.7019 0.5
Schistosoma mansoni dihydrofolate reductase 0.0871 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0658 0.7019 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0658 0.7019 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0871 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0871 1 0.5
Brugia malayi Dihydrofolate reductase 0.0871 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0658 0.7019 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0154 0 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.0759 0.844 0.7954
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0324 0.2372 0.2372
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0871 1 1
Schistosoma mansoni tyrosine kinase 0.0759 0.844 0.7954
Brugia malayi thymidylate synthase 0.0324 0.2372 0.2372
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0658 0.7019 0.5
Echinococcus granulosus dihydrofolate reductase 0.0871 1 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0759 0.844 0.7954
Loa Loa (eye worm) dihydrofolate reductase 0.0871 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0871 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.006 uM inhibitory activity of compound against Multidrug resistant HCT116/VM46 cell line treated with Vinblastine ChEMBL. 15546712
IC50 (functional) = 0.006 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) = 10 uM Intrinsic cytotoxic activity of the compound against Multidrug resistant HCT116/VM46 cell line ChEMBL. 15546712
IC50 (functional) = 10 uM Intrinsic cytotoxic activity of the compound against Multidrug resistant HCT116/VM46 cell line ChEMBL. 15546712
IC50 (functional) = 15 uM Intrinsic cytotoxic activity of the compound against wild type HCT116 cell line ChEMBL. 15546712
IC50 (functional) = 15 uM Intrinsic cytotoxic activity of the compound against wild type HCT116 cell line ChEMBL. 15546712
Reversion (functional) = 67 % Multi drug resistance reversal in HCT116/VM46 cell line treated with Vinblastine ChEMBL. 15546712
Reversion (functional) = 67 % 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 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.
 
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

1 literature reference was collected for this gene.

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