Detailed information for compound 60438

Basic information

Technical information
  • TDR Targets ID: 60438
  • Name: N-[4-(acridin-9-ylamino)-3-methylphenyl]metha nesulfonamide
  • MW: 377.459 | Formula: C21H19N3O2S
  • H donors: 2 H acceptors: 3 LogP: 4.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
  • InChi: 1S/C21H19N3O2S/c1-14-13-15(24-27(2,25)26)11-12-18(14)23-21-16-7-3-5-9-19(16)22-20-10-6-4-8-17(20)21/h3-13,24H,1-2H3,(H,22,23)
  • InChiKey: BZHJXUUKGJNTKL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(acridin-9-ylamino)-3-methyl-phenyl]methanesulfonamide
  • N-[4-(9-acridinylamino)-3-methylphenyl]methanesulfonamide
  • 57164-89-3
  • 4'-(9 Acridinylamino)-3'-methylmethanesulfonanilide
  • BRN 0498756
  • Methanesulfonanilide, 4'-(9-acridinylamino)-3'-methyl-

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 calcium release activated calcium channel 0.2021 0.6657 0.638
Schistosoma mansoni Protein orai-1 0.2021 0.6657 1
Loa Loa (eye worm) hypothetical protein 0.2021 0.6657 1
Schistosoma mansoni Protein orai-1 0.2021 0.6657 1
Brugia malayi hypothetical protein 0.2021 0.6657 1
Echinococcus multilocularis calcium release activated calcium channel 0.2021 0.6657 0.6458
Echinococcus multilocularis conserved hypothetical protein 0.2884 0.9888 1
Brugia malayi Serotonin receptor 0.1952 0.6401 0.9566

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 97 mg/kg/day Antitumor activity against mouse L1210 cells transfected in ip dosed C3H/DBA2 F1 mouse qd administered for 5 days ChEMBL. 619148
ID50 (functional) = 100 nM Reduce in the cell count when drug added to the murine L1210 leukemia cell cultures for 70 h ChEMBL. 6688830
ID50 (functional) = 100 nM Reduce in the cell count when drug added to the murine L1210 leukemia cell cultures for 70 h ChEMBL. 6688830
ID50 (functional) = 120 nM In vitro concentration required to inhibit the growth of L1210 cells in culture by 50% following a 48 hr exposure. ChEMBL. 6546591
ID50 (functional) = 120 nM In vitro concentration required to inhibit the growth of L1210 cells in culture by 50% following a 48 hr exposure. ChEMBL. 6546591
ILS (functional) = 60 % Percent increase in the life span of treated mice over a group of control mice injected with p388 tumor alone when administered intraperitoneally(60) as a solution in 0.1 mL of 30%,v/v, ethanol/water ChEMBL. 6688830
ILS (functional) = 60 % Percent increase in the life span of treated mice over a group of control mice injected with p388 tumor alone when administered intraperitoneally(60) as a solution in 0.1 mL of 30%,v/v, ethanol/water ChEMBL. 6688830
ILS (functional) = 106 % Percentage increase in life span of drug-treated tumor bearing controls was determined ChEMBL. 6546591
ILS (functional) = 106 % Percentage increase in life span of drug-treated tumor bearing controls was determined ChEMBL. 6546591
K (functional) = 3.8 Binding constant to poly (dA-dT) was determined in calf thymus DNA by a fluorometric method ChEMBL. 6688830
LD10 (ADMET) = 110 mg kg-1 day-1 In vivo toxicity (qd 1-5), determined using the intraperitoneal implantation of L1210 leukemia cells in mice ChEMBL. 6988589
LD10 (ADMET) = 110 mg kg-1 day-1 In vivo toxicity (qd 1-5), determined using the intraperitoneal implantation of L1210 leukemia cells in mice ChEMBL. 6988589
Log 1/C (functional) = 3.88 The mutagenic effectiveness, lowest molar concentration required for a constant proportion of revertant colonies (chosen as 50 per 10E8 bacteria) ChEMBL. 6988589
Log 1/D40 (functional) = 3.77 Drug dose in (mg/kg)/day to provide an increase in life span of 40% was determined ChEMBL. 6988589
Log 1/D50 (functional) = 3.98 Drug concentration in mole/kg/day providing 50% extension of life in intraperitoneally implanted leukemia L1210 mice. ChEMBL. 7069706
Log 1/LD10 (ADMET) = 3.72 Compound concentration in mole/kg/day lethal to 10% of mice ChEMBL. 7069706
Log D50 (ADMET) = 1.38 Concentration of drug needed to kill Salmonella typhimurium strain TA 1537 grown on histidine-enriched medium ChEMBL. 6988589
Log ILS max (functional) = 1.81 Percent increase in life span in L1210 assay at the LD10 dose ChEMBL. 6988589
Log K (binding) = 5.74 Binding constant for DNA by ethidium bromide displacement ChEMBL. 6546591
Log Kd (binding) 0 DNA binding dissociation constant as KD; No data ChEMBL. 6708048
Log M50 (functional) = 0.98 Mutagenic efficiency, measured as the concentration providing 50% inhibition of Salmonella typhimurium strain TA 1537 growth in drug induced-mutant colonies ChEMBL. 6988589
OD (functional) = 97 mg kg-1 Dose of drug given intraperitoneally on a qd 1-5 schedule that provides the highest ILS value in mice bearing 10E6 ip inoculated L1210 leukemia cells ChEMBL. 6546591
OD (functional) = 97 mg kg-1 Dose of drug given intraperitoneally on a qd 1-5 schedule that provides the highest ILS value in mice bearing 10E6 ip inoculated L1210 leukemia cells ChEMBL. 6546591
pKa = 7.36 Dissociation constant of the compound in aqueous DMF. ChEMBL. 6546591
pKa (ADMET) = 7.36 Acid dissociation constant was determined ChEMBL. 6688830
pKa = 7.36 Ionization constant (pKa) ChEMBL. 7069706
pKa = 7.38 Ionization constant (pKa) ChEMBL. 6988589
Rm (ADMET) = 0.15 Relative measure (Rm) of lipophilic/hydrophilic balance from partition chromatography ChEMBL. 6988589
Rm = 0.15 Chromatographic measure of drug lipophilicity ChEMBL. 6688830
T1/2 (ADMET) = 54 min Half life of the drug was determined in the presence of 2-mercaptoethanol ChEMBL. 6688830

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

5 literature references were collected for this gene.

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