Detailed information for compound 1847596

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.458 | Formula: C27H31Cl2N3O6
  • H donors: 1 H acceptors: 2 LogP: 3.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c3C(=O)c4c(c3n(c(=O)c2cc1OC)CCCN1CCNCCC1)cc1c(c4)OCO1.Cl.Cl
  • InChi: 1S/C27H29N3O6.2ClH/c1-33-20-11-16-19(14-21(20)34-2)27(32)30(9-4-8-29-7-3-5-28-6-10-29)25-17-12-22-23(36-15-35-22)13-18(17)26(31)24(16)25;;/h11-14,28H,3-10,15H2,1-2H3;2*1H
  • InChiKey: FNOBNPFQENOVCT-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
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 1.1161 1 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 1.1161 1 1
Schistosoma mansoni lipoxygenase 0.0462 0.0233 0.0233
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 1.1161 1 1
Loa Loa (eye worm) hypothetical protein 1.1161 1 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) < 0.005 uM Cytotoxicity against human HOP62 cell line ChEMBL. 17034134
GI50 (functional) = 0.081 uM Cytotoxicity against human DU145 cell line ChEMBL. 17034134
GI50 (functional) = 0.145 uM Cytotoxicity against human SF539 cell line ChEMBL. 17034134
GI50 (functional) = 0.145 uM Cytotoxicity against human SN12C cell line ChEMBL. 17034134
GI50 (functional) = 0.214 uM Cytotoxicity against human HCT116 cell line ChEMBL. 17034134
GI50 (functional) = 0.457 uM Cytotoxicity against human UACC62 cell line ChEMBL. 17034134
GI50 (functional) = 2.63 uM Cytotoxicity against human MDA-MB-435 cell line ChEMBL. 17034134
GI50 (functional) = 5.01 uM Cytotoxicity against human OVCAR3 cell line ChEMBL. 17034134

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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