Detailed information for compound 956037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.366 | Formula: C20H16N4O3
  • H donors: 2 H acceptors: 4 LogP: 4.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Nc1c(cnc2c1cnn2c1ccccc1)C(=O)O
  • InChi: 1S/C20H16N4O3/c1-27-15-9-7-13(8-10-15)23-18-16-12-22-24(14-5-3-2-4-6-14)19(16)21-11-17(18)20(25)26/h2-12H,1H3,(H,21,23)(H,25,26)
  • InChiKey: ZSMCLYHFZCTDNX-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
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1475 0.144
Echinococcus multilocularis smad 0.0025 0.0356 0.0368
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0356 0.0368
Schistosoma mansoni smad 0.0025 0.0356 0.0368
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.2364 0.2438
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0276 0.7532 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1475 0.1521
Schistosoma mansoni smad1 5 8 and 0.0025 0.0356 0.0368
Echinococcus granulosus tar DNA binding protein 0.0064 0.1475 0.1521
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0276 0.7532 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.2364 0.2438
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.2364 0.2332
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0429 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0356 0.0316
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0356 0.0368
Brugia malayi RNA binding protein 0.0064 0.1475 0.144
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0429 0.5
Loa Loa (eye worm) RNA binding protein 0.0064 0.1475 0.144
Schistosoma mansoni hypothetical protein 0.0352 0.9694 1
Echinococcus multilocularis Smad4 0.0025 0.0356 0.0368
Brugia malayi MH1 domain containing protein 0.0025 0.0356 0.0316
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0429 0.5
Echinococcus granulosus geminin 0.0352 0.9694 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0429 0.0389
Brugia malayi MH2 domain containing protein 0.0025 0.0356 0.0316
Treponema pallidum hypothetical protein 0.0276 0.7532 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.2364 0.2438
Schistosoma mansoni smad1 5 8 and 0.0025 0.0356 0.0368
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.2364 0.2438
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1475 0.1521
Loa Loa (eye worm) transcription factor SMAD2 0.0363 1 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0276 0.7532 1
Schistosoma mansoni Smad4 0.0025 0.0356 0.0368
Brugia malayi MH1 domain containing protein 0.0025 0.0356 0.0316
Schistosoma mansoni hypothetical protein 0.0352 0.9694 1
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0276 0.7532 0.5
Brugia malayi MH2 domain containing protein 0.0025 0.0356 0.0316
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1475 0.1521
Brugia malayi TAR-binding protein 0.0064 0.1475 0.144
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1475 0.144
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.2364 0.2438
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0356 0.0368
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0356 0.0368
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1475 0.1521
Echinococcus granulosus Smad4 0.0025 0.0356 0.0368
Leishmania major hypothetical protein, conserved 0.0027 0.0429 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0363 1 1
Schistosoma mansoni smad1 5 8 and 0.0025 0.0356 0.0368
Brugia malayi hypothetical protein 0.0027 0.0429 0.0389
Brugia malayi Smad1 0.0025 0.0356 0.0316
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1475 0.1521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.2364 0.2438
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1475 0.1521
Loa Loa (eye worm) Smad1 0.0025 0.0356 0.0316
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1475 0.144
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0276 0.7532 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.2364 0.2332
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0356 0.0316
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.2364 0.2438
Brugia malayi hypothetical protein 0.0018 0.0153 0.0112
Echinococcus granulosus smad 0.0025 0.0356 0.0368
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0429 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0356 0.0368
Echinococcus multilocularis geminin 0.0352 0.9694 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antibacterial activity against drug-resistant Escherichia coli clinical isolate assessed as inhibition zone diameter after 24 hrs by antibacterial susceptibility test ChEMBL. 18701299
Activity (ADMET) = 100 % Cytotoxicity against human PBMC assessed as cell viability at 700 uM after 3 to 5 days by XTT method ChEMBL. 18701299

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

No literature references available for this target.

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