Detailed information for compound 57959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.446 | Formula: C23H22N4O2
  • H donors: 3 H acceptors: 2 LogP: 5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Nc1ccc(c(c1)NC)Nc1c2ccccc2nc2c1cc(C)cc2
  • InChi: 1S/C23H22N4O2/c1-14-8-10-19-17(12-14)22(16-6-4-5-7-18(16)26-19)27-20-11-9-15(13-21(20)24-2)25-23(28)29-3/h4-13,24H,1-3H3,(H,25,28)(H,26,27)
  • InChiKey: IOZROEZASUSUQR-UHFFFAOYSA-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 excitatory amino acid transporter 2 0.0785 0.5 0.5
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0785 0.5 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.0785 0.5 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.0785 0.5 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.0785 0.5 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0785 0.5 0.5
Chlamydia trachomatis glutamate symporter 0.0785 0.5 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.0785 0.5 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.0785 0.5 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.0785 0.5 0.5
Echinococcus granulosus sodium:dicarboxylate symporter 0.0785 0.5 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0785 0.5 0.5
Echinococcus multilocularis excitatory amino acid transporter 3 0.0785 0.5 0.5
Echinococcus granulosus neutral amino acid transporter 0.0785 0.5 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0785 0.5 0.5
Echinococcus granulosus neutral amino acid transporter A 0.0785 0.5 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.0785 0.5 0.5
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0785 0.5 0.5
Echinococcus granulosus excitatory amino acid transporter 3 0.0785 0.5 0.5
Loa Loa (eye worm) excitatory amino acid transporter 0.0785 0.5 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0785 0.5 0.5
Echinococcus granulosus neutral amino acid transporter A 0.0785 0.5 0.5
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0785 0.5 0.5
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0785 0.5 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0785 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 436 nM Ability to inhibit the growth of leukemia L1210 cells in vitro. ChEMBL. 3625706
IC50 (functional) = 436 nM Ability to inhibit the growth of leukemia L1210 cells in vitro. ChEMBL. 3625706
IC50 (functional) = 850 nM Ability to inhibit the growth of human colon tumor HCT-8 cells in vitro. ChEMBL. 3625706
IC50 (functional) = 850 nM Ability to inhibit the growth of human colon tumor HCT-8 cells in vitro. ChEMBL. 3625706
ILS max (functional) Percent increase in life span of the drug treated tumor bearing animals vs nontreated tumor bearing controls was determined against P388/ADR cells;NA= not active ChEMBL. 3625706
ILS max (functional) 0 Percent increase in life span of the drug treated tumor bearing animals vs nontreated tumor bearing controls was determined against P388/ADR cells;NA= not active ChEMBL. 3625706
ILS max (functional) 0 Optimal dose required to inhibit the LL (Lewis lung carcinoma model) cells in vivo administered intraperitoneally;NA= not active ChEMBL. 3625706
ILS max (functional) = 69 Percent increase in life span of the drug-treated tumor-bearing animals vs nontreated tumor-bearing controls with P388 leukemia cells. ChEMBL. 3625706
Log K (binding) = 5.62 Binding constant for DNA by ethidium bromide displacement ChEMBL. 3625706
OD (functional) = 13.3 Optimal dose required to inhibit the LL Lewis lung carcinoma model cells in vivo administered intraperitoneally ChEMBL. 3625706
OD (functional) = 45 Optimal dose required to inhibit the P388 intraperitoneal administration. ChEMBL. 3625706
OD (functional) = 45 Optimal dose required to inhibit the P388/ADR cells in vivo after intraperitoneal administration. ChEMBL. 3625706
Rm = 0.7 Lipophilicity (Rm). ChEMBL. 3625706

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 3625706
Mus musculus ChEMBL23 3625706

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

1 literature reference was collected for this gene.

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