Detailed information for compound 1597036

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.349 | Formula: C17H17N5O3
  • H donors: 1 H acceptors: 5 LogP: 0.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(CC[N+](C)(C)[O-])c(=O)c2c3c1cccc3c1c(c2)nnn1C
  • InChi: 1S/C17H17N5O3/c1-20-15-10-5-4-6-11-14(10)12(9-13(15)18-19-20)17(24)21(16(11)23)7-8-22(2,3)25/h4-6,9H,7-8H2,1-3H3
  • InChiKey: BDDFDHNGTKPMDZ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni carbonic anhydrase 0.4851 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2412 0.3608 0.3608
Leishmania major carbonic anhydrase family protein, putative 0.4851 1 1
Echinococcus multilocularis carbonic anhydrase II 0.2412 0.3608 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.2753 0.4503 1
Trichomonas vaginalis conserved hypothetical protein 0.2098 0.2785 0.5
Toxoplasma gondii hypothetical protein 0.1035 0 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2412 0.3608 0.3608
Echinococcus granulosus carbonic anhydrase II 0.2412 0.3608 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2412 0.3608 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2412 0.3608 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2412 0.3608 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.2412 0.3608 1
Trichomonas vaginalis conserved hypothetical protein 0.2098 0.2785 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2412 0.3608 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.4851 1 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2412 0.3608 1
Plasmodium falciparum carbonic anhydrase 0.1035 0 0.5
Mycobacterium ulcerans carbonic anhydrase 0.4851 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.2412 0.3608 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 4.83 % Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as tumor growth suppression at 30 mg/kg, ip qd for 7 days measured on day 8 relative to control ChEMBL. 22138307
Activity (functional) = 46.18 % Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as tumor growth suppression at 45 mg/kg, ip qd for 7 days measured on day 8 relative to control ChEMBL. 22138307
Activity (functional) = 62.74 % Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as tumor growth suppression at 60 mg/kg, ip qd for 7 days measured on day 8 relative to control ChEMBL. 22138307
IC50 (functional) > 10 uM Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay ChEMBL. 22138307
IC50 (functional) > 10 uM Cytotoxicity against human PC3 cells after 72 hrs by MTT assay ChEMBL. 22138307
IC50 (functional) > 10 uM Cytotoxicity against human HepG2 after 72 hrs by MTT assay ChEMBL. 22138307
IC50 (functional) > 10 uM Cytotoxicity against human SKOV3 cells after 72 hrs by MTT assay ChEMBL. 22138307

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22138307

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.