Detailed information for compound 1489895

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.42 | Formula: C22H21N3O4
  • H donors: 2 H acceptors: 4 LogP: 0.82 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@]1(O)C(=O)OCc2c1c(N)c1c3nc4ccccc4c(c3Cn1c2=O)CC
  • InChi: 1S/C22H21N3O4/c1-3-11-12-7-5-6-8-15(12)24-18-13(11)9-25-19(18)17(23)16-14(20(25)26)10-29-21(27)22(16,28)4-2/h5-8,28H,3-4,9-10,23H2,1-2H3/t22-/m0/s1
  • InChiKey: GDSWDKUWTYXXOX-QFIPXVFZSA-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
Brugia malayi TAR-binding protein 0.0125 1 1
Schistosoma mansoni tar DNA-binding protein 0.0125 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 1 0.5
Echinococcus multilocularis tar DNA binding protein 0.0125 1 0.5
Echinococcus granulosus tar DNA binding protein 0.0125 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 1 1
Schistosoma mansoni tar DNA-binding protein 0.0125 1 0.5
Loa Loa (eye worm) TAR-binding protein 0.0125 1 1
Schistosoma mansoni tar DNA-binding protein 0.0125 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 1 0.5
Loa Loa (eye worm) RNA binding protein 0.0125 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0125 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 3 % Toxicity in nu/nu mouse assessed as body weight loss at 40 mg/kg, po QD for 5 days followed by 4 days without treatment for 2 weeks ChEMBL. 21341674
Activity (ADMET) = 4 % Toxicity in nu/nu mouse assessed as body weight loss at 40 mg/kg, po QD for 5 days followed by 2 days without treatment for 2 weeks ChEMBL. 21341674
Activity (ADMET) = 8 % Toxicity in nu/nu mouse assessed as body weight loss at 40 mg/kg, po QD for 5 days followed by 4 days without treatment for 2 weeks ChEMBL. 21341674
Activity (functional) = 84 % Antitumor activity against human H460 cells xenografted in nu/nu mouse assessed as tumor growth inhibition at 40 mg/kg, po QD for 5 days followed by 2days without treatment for 2 weeks ChEMBL. 21341674
Activity (functional) = 101 % Antitumor activity against human HT-29 cells xenografted in nu/nu mouse assessed as tumor growth inhibition at 40 mg/kg, po QD for 5 days followed by 4 days without treatment for 2 weeks ChEMBL. 21341674
Activity (functional) = 107 % Antitumor activity against human PC3 cells xenografted in nu/nu mouse assessed as tumor growth inhibition at 40 mg/kg, po QD for 5 days followed by 2 days without treatment for 2 weeks ChEMBL. 21341674
AUC (ADMET) = 45 microg.min/mL AUC in CD-1 mouse brain at 50 mg/kg, ip by LC/MS/MS analysis ChEMBL. 21341674
AUC (ADMET) = 64 microg.min/mL AUC in CD-1 mouse plasma at 50 mg/kg, ip by LC/MS/MS analysis ChEMBL. 21341674
Cmax (ADMET) = 0.3 ug ml-1 Cmax in CD-1 mouse brain at 50 mg/kg, ip by LC/MS/MS analysis ChEMBL. 21341674
Cmax (ADMET) = 0.3 ug ml-1 Cmax in CD-1 mouse plasma at 50 mg/kg, ip by LC/MS/MS analysis ChEMBL. 21341674
IC50 (functional) = 7 nM Cytotoxicity against human A375 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 7 nM Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 12 nM Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 20 nM Cytotoxicity against human IGROV1 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 24 nM Cytotoxicity against human PC3 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 110 nM Cytotoxicity against human H69 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 120 nM Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay in presence of 40 mg/ml HSA ChEMBL. 21341674
IC50 (functional) = 120 nM Cytotoxicity against human LNCAP cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 130 nM Cytotoxicity against human SK-MEL-2 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 300 nM Cytotoxicity against human HT-29 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 1200 nM Cytotoxicity against human DU145 cells after 72 hrs by alamar blue assay ChEMBL. 21341674
IC50 (functional) = 1200 nM Cytotoxicity against human MALME-3M cells after 72 hrs by alamar blue assay ChEMBL. 21341674
T1/2 (ADMET) = 240 min Half life in CD-1 mouse brain at 50 mg/kg, ip by LC/MS/MS analysis ChEMBL. 21341674
T1/2 (ADMET) = 250 min Half life in CD-1 mouse plasma at 50 mg/kg, ip by LC/MS/MS analysis ChEMBL. 21341674
Time (functional) = 14 day Antitumor activity against human H460 cells xenografted in nu/nu mouse assessed as tumor growth delay at 40 mg/kg, po QD for 5 days followed by 2days without treatment for 2 weeks ChEMBL. 21341674
Time (functional) = 30 day Antitumor activity against human HT-29 cells xenografted in nu/nu mouse assessed as tumor growth delay at 40 mg/kg, po QD for 5 days followed by 4 days without treatment for 2 weeks ChEMBL. 21341674
Time (functional) = 45 day Antitumor activity against human PC3 cells xenografted in nu/nu mouse assessed as tumor growth delay at 40 mg/kg, po QD for 5 days followed by 2 days without treatment for 2 weeks ChEMBL. 21341674
Tmax (ADMET) = 60 min Tmax in CD-1 mouse brain at 50 mg/kg, ip by LC/MS/MS analysis ChEMBL. 21341674
Tmax (ADMET) = 60 min Tmax in CD-1 mouse plasma at 50 mg/kg, ip by LC/MS/MS analysis ChEMBL. 21341674

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21341674

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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