Detailed information for compound 1622479

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.666 | Formula: C33H39NO5
  • H donors: 1 H acceptors: 3 LogP: 4.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Oc1ccc(cc1C12CC3CC(C2)CC(C1)C3)c1ccc(cc1)/C=C/C(=O)O)CCCN1CCOCC1
  • InChi: 1S/C33H39NO5/c35-31(36)10-5-23-3-6-27(7-4-23)28-8-9-30(39-32(37)2-1-11-34-12-14-38-15-13-34)29(19-28)33-20-24-16-25(21-33)18-26(17-24)22-33/h3-10,19,24-26H,1-2,11-18,20-22H2,(H,35,36)/b10-5+
  • InChiKey: GEFCKJVNGMXTQZ-BJMVGYQFSA-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
Echinococcus granulosus tyrosine protein kinase ABL1 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0512 1 1
Schistosoma mansoni tyrosine kinase 0.0512 1 1
Brugia malayi Protein kinase domain containing protein 0.0512 1 1
Echinococcus multilocularis c src tyrosine kinase 0.0512 1 1
Schistosoma mansoni tyrosine kinase 0.0512 1 1
Brugia malayi Protein kinase domain containing protein 0.0512 1 1
Echinococcus granulosus c src tyrosine kinase 0.0512 1 1
Brugia malayi SH2 domain containing protein 0.0512 1 1
Onchocerca volvulus 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0512 1 1
Brugia malayi SRC-1 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0512 1 1
Loa Loa (eye worm) TK/ABL protein kinase 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0512 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase shark 0.0512 1 1
Brugia malayi Protein kinase domain containing protein 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0512 1 1
Onchocerca volvulus 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0512 1 1
Brugia malayi Protein kinase domain containing protein 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0512 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0512 1 1
Echinococcus granulosus tyrosine kinase 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0512 1 1
Echinococcus multilocularis tyrosine kinase 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0512 1 1
Echinococcus granulosus tyrosine kinase 0.0512 1 1
Loa Loa (eye worm) TK protein kinase 0.0512 1 1
Schistosoma mansoni tyrosine kinase 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Brugia malayi SH2 domain containing protein 0.0512 1 1
Brugia malayi hypothetical protein 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Srms 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Onchocerca volvulus 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Schistosoma mansoni tyrosine kinase 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0512 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0512 1 1
Onchocerca volvulus 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0512 1 1
Onchocerca volvulus 0.0512 1 1
Onchocerca volvulus 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0512 1 1
Brugia malayi protein-tyrosine kinase 0.0512 1 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0512 1 1
Loa Loa (eye worm) hypothetical protein 0.0512 1 1
Loa Loa (eye worm) SRC-1 0.0512 1 1
Schistosoma mansoni tyrosine kinase 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0512 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0512 1 1
Schistosoma mansoni tyrosine kinase 0.0512 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0512 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 0 % Toxicity in nude CD1 mouse xenografted with human A431 cells assessed as body weight loss at 10 mg/kg, iv administered qd 3 times per week for 2 weeks ChEMBL. 22365912
Activity (ADMET) = 10 % Toxicity in nude CD1 mouse xenografted with human NCI-H460 NSCLC cells assessed as body weight loss at 18 mg/kg, iv administered qd 3 times per week for 2 weeks ChEMBL. 22365912
Activity (ADMET) = 18 % Toxicity in nude CD1 mouse xenografted with human A431 cells assessed as body weight loss at 37 mg/kg, iv administered qd 3 times per week for 2 weeks ChEMBL. 22365912
IC50 (functional) = 0.22 uM Antiproliferative activity against human NCI-H460 cells incubated for 24 hrs drug exposure measured after 48 hrs of recovery by sulforhodamine B assay ChEMBL. 22365912
IC50 (functional) = 0.34 uM Antiproliferative activity against human A431 cells incubated for 24 hrs drug exposure measured after 48 hrs of recovery by sulforhodamine B assay ChEMBL. 22365912
MTD (ADMET) = 18 mg kg-1 Toxicity in iv dosed nude CD1 mouse xenografted with human A431 cells assessed as mortality administered qd 3 times per week for 2 weeks ChEMBL. 22365912
TGI (functional) = 34 % Antitumor activity against human A431 cells xenografted in nude CD1 mouse assessed as tumor volume inhibition at 10 mg/kg, iv administered qd 3 times per week for 2 weeks relative to control ChEMBL. 22365912
TGI (functional) = 37 % Antitumor activity against human NCI-H460 cells xenografted in nude CD1 mouse assessed as tumor volume inhibition at 18 mg/kg, iv administered qd 3 times per week for 2 weeks relative to control ChEMBL. 22365912
TGI (functional) = 59 % Antitumor activity against human A431 cells xenografted in nude CD1 mouse assessed as tumor volume inhibition at 37 mg/kg, iv administered qd 3 times per week for 2 weeks relative to control ChEMBL. 22365912

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22365912

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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