Detailed information for compound 984289

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.595 | Formula: C28H36N2O7
  • H donors: 0 H acceptors: 2 LogP: 3.48 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c2[C@H](COCc3ccccc3)N3C(=O)CN(C[C@@H]3Cc2c(c(c1OC)C)OC)C(=O)OC(C)C
  • InChi: 1S/C28H36N2O7/c1-17(2)37-28(32)29-13-20-12-21-24(27(35-6)26(34-5)18(3)25(21)33-4)22(30(20)23(31)14-29)16-36-15-19-10-8-7-9-11-19/h7-11,17,20,22H,12-16H2,1-6H3/t20-,22-/m0/s1
  • InChiKey: DQCODYKDOANQEC-UNMCSNQZSA-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
Schistosoma mansoni methylthioadenosine phosphorylase 0.0462 0.1496 0.1496
Echinococcus multilocularis purine nucleoside phosphorylase 0.223 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.223 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.223 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0462 0.1496 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.223 1 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0462 0.1496 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0462 0.1496 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.223 1 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0462 0.1496 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.223 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0462 0.1496 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.223 1 1
Treponema pallidum uridine phosphorylase (udp) 0.0462 0.1496 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0462 0.1496 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0462 0.1496 0.5
Toxoplasma gondii phosphorylase family protein 0.0462 0.1496 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0462 0.1496 0.1496
Echinococcus multilocularis purine nucleoside phosphorylase 0.1768 0.7779 0.7389
Echinococcus multilocularis purine nucleoside phosphorylase 0.223 1 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1768 0.7779 0.7389
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0462 0.1496 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.223 1 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0462 0.1496 0.5
Treponema pallidum pfs protein (pfs) 0.0462 0.1496 0.5
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.223 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.223 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0462 0.1496 0.5
Chlamydia trachomatis AMP nucleosidase 0.0462 0.1496 0.5
Entamoeba histolytica hypothetical protein 0.0462 0.1496 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.223 1 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.223 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0462 0.1496 0.1496
Echinococcus granulosus purine nucleoside phosphorylase 0.223 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0462 0.1496 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0462 0.1496 0.5
Toxoplasma gondii phosphorylase family protein 0.0462 0.1496 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.223 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.223 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.223 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0462 0.1496 0.5
Schistosoma mansoni uridine phosphorylase 0.0462 0.1496 0.1496
Schistosoma mansoni uridine phosphorylase 0.0462 0.1496 0.1496
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0462 0.1496 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.223 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.223 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.223 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.223 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.223 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0462 0.1496 0.5
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0462 0.1496 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0462 0.1496 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1768 0.7779 0.7389
Loa Loa (eye worm) hypothetical protein 0.1768 0.7779 1
Trypanosoma brucei uridine phosphorylase 0.0462 0.1496 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0462 0.1496 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 4.3 % Induction of apoptosis in human HT-29 cells at 41 ug/mL after 24 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 10.4 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G2/M phase at 41 ug/mL after 72 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 12.8 % Cell cycle arrest in human HT-29 cells assessed as accumulation at S phase at 41 ug/mL after 72 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 13.4 % Cell cycle arrest in 0.2 ug/mL nocodazole pretreated human HT-29 cells assessed as accumulation at S phase at 41 ug/mL after 72 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 15.2 % Cell cycle arrest in human HT-29 cells assessed as accumulation at S phase at 41 ug/mL after 24 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 16.4 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G2/M phase at 41 ug/mL after 24 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 18.3 % Cell cycle arrest in 0.2 ug/mL nocodazole pretreated human HT-29 cells assessed as accumulation at G2/M phase at 41 ug/mL after 72 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 29.9 % Induction of apoptosis in human HT-29 cells at 41 ug/mL after 72 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 31 % Cell cycle arrest in 0.2 ug/mL nocodazole pretreated human HT-29 cells assessed as accumulation at G1 phase at 41 ug/mL after 72 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 35.6 % Induction of apoptosis in 0.2 ug/mL nocodazole pretreated human HT-29 cells at 41 ug/mL after 72 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 45.9 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G1 phase at 41 ug/mL after 72 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
Activity (functional) = 61.4 % Cell cycle arrest in human HT-29 cells assessed as accumulation at G1 phase at 41 ug/mL after 24 hrs using propidium iodide staining by flow cytometry ChEMBL. 19875300
GI (functional) = 1.95 10'-7M Growth inhibition of human HT-29 cells ChEMBL. 19875300
GI50 (functional) = 1.09 10'-6M Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 18799316
GI50 (functional) = 1.09 10'-6M Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay ChEMBL. 20709558
GI50 (functional) = 8.32 10'-6M Cytotoxicity against human HT-29 cells after 48 hrs by SRB assay ChEMBL. 20709558
GI50 (functional) = 1.95 10'-7M Growth inhibition of human HT-29 cells after 48 hrs by MTT assay ChEMBL. 18799316
GI50 (functional) = 4.49 10'-7M Growth inhibition of human A549 cells after 48 hrs by MTT assay ChEMBL. 18799316
GI50 (functional) = 4.49 10'-7M Cytotoxicity against human A549 cells after 48 hrs by SRB assay ChEMBL. 20709558
Inhibition (functional) = 80 % Cytotoxicity against human HT-29 cells assessed as reduction in cell viability at 41 ug/mL after 48 hrs by MTT assay ChEMBL. 19875300
LC50 (functional) = 5.27 10'-7M Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay ChEMBL. 18799316
LC50 (functional) > 100 mM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 18799316
LC50 (functional) > 100 mM Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 18799316
TGI (functional) = 1.89 10'-6M Growth inhibition of human A549 cells after 48 hrs by MTT assay ChEMBL. 18799316
TGI (functional) = 1.89 10'-6M Cytotoxicity against human A549 cells after 48 hrs by SRB assay ChEMBL. 20709558
TGI (functional) = 9.84 10'-6M Cytotoxicity against human HT-29 cells after 48 hrs by SRB assay ChEMBL. 20709558
TGI (functional) = 2.73 10'-7M Growth inhibition of human HT-29 cells after 48 hrs by MTT assay ChEMBL. 18799316
TGI (functional) > 100 mM Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 18799316

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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