Detailed information for compound 177552

Basic information

Technical information
  • TDR Targets ID: 177552
  • Name: N-[4-[(4,5-dimethylacridin-9-yl)amino]-3-meth oxyphenyl]methanesulfonamide
  • MW: 421.512 | Formula: C23H23N3O3S
  • H donors: 2 H acceptors: 3 LogP: 4.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1Nc1c2cccc(c2nc2c1cccc2C)C)NS(=O)(=O)C
  • InChi: 1S/C23H23N3O3S/c1-14-7-5-9-17-21(14)25-22-15(2)8-6-10-18(22)23(17)24-19-12-11-16(13-20(19)29-3)26-30(4,27)28/h5-13,26H,1-4H3,(H,24,25)
  • InChiKey: KOEPPEZDOONMCQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[(4,5-dimethylacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
  • N-[4-[(4,5-dimethyl-9-acridinyl)amino]-3-methoxyphenyl]methanesulfonamide

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 inositol transporter 0.1955 0.5 0.5
Echinococcus multilocularis solute carrier family 5 0.1955 0.5 0.5
Schistosoma mansoni inositol transporter 0.1955 0.5 0.5
Echinococcus granulosus sodium:glucose cotransporter 2 0.1955 0.5 0.5
Echinococcus multilocularis sodium:glucose cotransporter 2 0.1955 0.5 0.5
Echinococcus granulosus sodium:myo inositol cotransporter 0.1955 0.5 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.1955 0.5 0.5
Echinococcus granulosus solute carrier family 5 0.1955 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 110 nM In vitro concentration of the compound required to reduce the murine L1210 leukemia cells in cultures to 50% after a period of 72 hr. ChEMBL. 6546590
ID50 (functional) = 110 nM In vitro concentration of the compound required to reduce the murine L1210 leukemia cells in cultures to 50% after a period of 72 hr. ChEMBL. 6546590
ILS (functional) = 86 % In vivo antitumor activity of the compound in mice bearing P388 leukemia cells at an optimal dose of 100 mg/kg given on days 1,5,9. ChEMBL. 6546590
ILS (functional) = 86 % In vivo antitumor activity of the compound in mice bearing P388 leukemia cells at an optimal dose of 100 mg/kg given on days 1,5,9. ChEMBL. 6546590
ILS (functional) = 135 % In vivo antitumor activity of the compound in mice bearing P388 leukemia cells at an optimal dose of 45 mg/kg given on days 1,5,9. ChEMBL. 6546590
ILS (functional) = 135 % In vivo antitumor activity of the compound in mice bearing P388 leukemia cells at an optimal dose of 45 mg/kg given on days 1,5,9. ChEMBL. 6546590
Log 1/D50 (functional) = 4.6 Drug concentration in mole/kg/day providing 50% extension of life in intraperitoneally implanted leukemia L1210 mice. ChEMBL. 7069706
Log 1/LD10 (ADMET) = 3.92 Compound concentration in mole/kg/day lethal to 10% of mice ChEMBL. 7069706
Log K (binding) = 6.14 DNA binding affinity as log K value ChEMBL. 6546590
Log K (binding) = 6.46 DNA binding affinity as log K value ChEMBL. 6546590
pKa (ADMET) = 6.91 Compound was evaluated for its rate of absorption from the intestine and pKa value was determined , lower value indicate high absorption from gastrointestinal tract . ChEMBL. 6546590
pKa = 6.91 Ionization constant (pKa) ChEMBL. 7069706

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

2 literature references were collected for this gene.

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