Detailed information for compound 70050

Basic information

Technical information
  • TDR Targets ID: 70050
  • Name: 6-pyrrolidin-1-ylsulfonylquinazoline-2,4-diam ine
  • MW: 293.345 | Formula: C12H15N5O2S
  • H donors: 2 H acceptors: 4 LogP: 0.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(N)c2c(n1)ccc(c2)S(=O)(=O)N1CCCC1
  • InChi: 1S/C12H15N5O2S/c13-11-9-7-8(3-4-10(9)15-12(14)16-11)20(18,19)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2,(H4,13,14,15,16)
  • InChiKey: OXDYABXFTBHUCI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(1-pyrrolidinylsulfonyl)quinazoline-2,4-diamine
  • (2-amino-6-pyrrolidinosulfonyl-quinazolin-4-yl)amine
  • 6-1-pyrrolidinylsulfonylquinazoline-2,4-diamine
  • (2-amino-6-pyrrolidin-1-ylsulfonyl-quinazolin-4-yl)amine
  • 56044-07-6
  • 6-(Pyrrolidine-1-sulfonyl)-quinazoline-2,4-diamine
  • AIDS-195813
  • AIDS195813

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 norepinephrine/norepinephrine transporter 0.197156 0.5 0.5
Onchocerca volvulus 0.197156 0.5 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.197156 0.5 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.197156 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.197156 0.5 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.197156 0.5 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.197156 0.5 0.5
Loa Loa (eye worm) norepinephrine transporter 0.197156 0.5 0.5
Loa Loa (eye worm) serotonin transporter b 0.197156 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.197156 0.5 0.5
Echinococcus granulosus serotonin transporter 0.197156 0.5 0.5
Echinococcus multilocularis serotonin transporter 0.197156 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.197156 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 = 12.93 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
Delta MST (functional) = 0.5 day Change in mean survival of Plasmodium berghei infected mice following 20 mg/kg s.c. administration 72 hr after inoculation. ChEMBL. 6502605
Delta MST (functional) = 0.5 day Change in mean survival of Plasmodium berghei infected mice following 20 mg/kg s.c. administration 72 hr after inoculation. ChEMBL. 6502605
Delta MST (functional) = 5 day Antimalarial activity against drug-sensitive strain of Plasmodium berghei in mice after 72 hr (s.c.). The mean survival time of treated mice minus mean survival time of control mice at 320 mg/kg value indicates no. of mice surviving at 60 days postinfecti ChEMBL. 6502605
Delta MST (functional) = 5 day Change in mean survival of Plasmodium berghei infected mice following 40 mg/kg s.c. administration 72 hr after inoculation. ChEMBL. 6502605
Delta MST (functional) = 5 day Antimalarial activity against drug-sensitive strain of Plasmodium berghei in mice after 72 hr (s.c.). The mean survival time of treated mice minus mean survival time of control mice at 320 mg/kg value indicates no. of mice surviving at 60 days postinfecti ChEMBL. 6502605
Delta MST (functional) = 5 day Change in mean survival of Plasmodium berghei infected mice following 40 mg/kg s.c. administration 72 hr after inoculation. ChEMBL. 6502605
Delta MST (functional) = 6.9 day Change in mean survival of Plasmodium berghei infected mice following 80 mg/kg s.c. administration 72 hr after inoculation. ChEMBL. 6502605
Delta MST (functional) = 6.9 day Change in mean survival of Plasmodium berghei infected mice following 80 mg/kg s.c. administration 72 hr after inoculation. ChEMBL. 6502605
Delta MST (functional) = 8.7 day Change in mean survival of Plasmodium berghei infected mice following 160 mg/kg s.c. administration 72 hr after inoculation. ChEMBL. 6502605
Delta MST (functional) = 8.7 day Change in mean survival of Plasmodium berghei infected mice following 160 mg/kg s.c. administration 72 hr after inoculation. ChEMBL. 6502605
Delta MST (functional) = 10 day Antimalarial activity against drug-sensitive strain of Plasmodium berghei in mice after 72 hr (s.c.). The mean survival time of treated mice minus mean survival time of control mice at 640 mg/kg; value indicates no. of mice surviving at 60 days postinfect ChEMBL. 6502605
Delta MST (functional) = 10 day Antimalarial activity against drug-sensitive strain of Plasmodium berghei in mice after 72 hr (s.c.). The mean survival time of treated mice minus mean survival time of control mice at 640 mg/kg; value indicates no. of mice surviving at 60 days postinfect ChEMBL. 6502605
EC50 (functional) = 0.0585 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 1.25 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
MIC (functional) < 0.25 ug ml-1 In vitro antibacterial activity against Streptococcus faecalis MGH-2. ChEMBL. 6502605
MIC (functional) < 0.25 ug ml-1 In vitro antibacterial acitivity against Streptococcus aureus U.C-76. ChEMBL. 6502605
MIC (functional) = 2 ug ml-1 In vitro antibacterial activity against Streptococcus aureus S 18713. ChEMBL. 6502605
MIC (functional) = 10 ug ml-1 Tested in vitro against Escherichia coli Vogel. by gradient-plate test ChEMBL. 6502605
MIC (functional) = 10 ug ml-1 In vitro antibacterial activity against Mycobacterium tuberculosis H37Rv. ChEMBL. 6502605
MIC (functional) = 10 ug ml-1 Tested in vitro against Escherichia coli Vogel. by gradient-plate test ChEMBL. 6502605
MIC (functional) = 10 ug ml-1 In vitro antibacterial activity against Mycobacterium tuberculosis H37Rv. ChEMBL. 6502605
MIC (functional) > 25 ug ml-1 Compound was tested in vitro against Pseudomonas aeruginosa 28. by gradient-plate test. ChEMBL. 6502605
MIC (functional) > 25 ug ml-1 In vitro antibacterial activity against Shigella sonnei C-10. ChEMBL. 6502605

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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