Detailed information for compound 1806702

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.373 | Formula: C25H21Cl2N5O2
  • H donors: 1 H acceptors: 4 LogP: 4.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc(cc(n1)c1ccccc1)c1cc2cc(Cl)ccc2nc1Cl)CN1CCOCC1
  • InChi: 1S/C25H21Cl2N5O2/c26-18-6-7-20-17(12-18)13-19(24(27)28-20)22-14-21(16-4-2-1-3-5-16)29-25(30-22)31-23(33)15-32-8-10-34-11-9-32/h1-7,12-14H,8-11,15H2,(H,29,30,31,33)
  • InChiKey: QUHZMAKNTYKYTF-UHFFFAOYSA-N  

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
Schistosoma mansoni neuropeptide F-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni hypothetical protein 0.0057 0.0135 0.0234
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0275 0.4096 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0095 0.0823 0.1425
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0275 0.4096 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni neuropeptide F-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni biogenic amine (5HT) receptor 0.0057 0.0135 0.0234
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0057 0.0135 0.0234
Schistosoma mansoni hypothetical protein 0.0057 0.0135 0.0234
Schistosoma mansoni neuropeptide receptor 0.0057 0.0135 0.0234
Schistosoma mansoni hypothetical protein 0.0057 0.0135 0.0234
Schistosoma mansoni amine GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0095 0.0823 0.1425
Schistosoma mansoni DNA topoisomerase type I 0.0275 0.4096 0.7093
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni biogenic amine (5HT) receptor 0.0057 0.0135 0.0234
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0095 0.0823 0.1219
Schistosoma mansoni adenoreceptor 0.0057 0.0135 0.0234
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0601 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni histamine h1 receptor 0.0057 0.0135 0.0234
Loa Loa (eye worm) hypothetical protein 0.0095 0.0823 0.1219
Loa Loa (eye worm) norepinephrine transporter 0.0095 0.0823 0.1219
Loa Loa (eye worm) serotonin transporter b 0.0095 0.0823 0.1219
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0057 0.0135 0.0234
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0057 0.0135 0.0234
Plasmodium vivax topoisomerase I, putative 0.0368 0.5775 1
Leishmania major DNA topoisomerase IB, large subunit 0.0275 0.4096 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0057 0.0135 0.0234
Schistosoma mansoni amine GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni opsin-like receptor 0.0057 0.0135 0.0234
Loa Loa (eye worm) solute carrier family 6 member 4 0.0095 0.0823 0.1219
Toxoplasma gondii DNA topoisomerase I, putative 0.0368 0.5775 1
Schistosoma mansoni amine GPCR 0.0057 0.0135 0.0234
Echinococcus granulosus serotonin transporter 0.0095 0.0823 0.0697
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni amine GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0057 0.0135 0.0234
Schistosoma mansoni neuropeptide receptor 0.0057 0.0135 0.0234
Schistosoma mansoni neuropeptide f receptor 76f 0.0057 0.0135 0.0234
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0057 0.0135 0.0234
Loa Loa (eye worm) hypothetical protein 0.0095 0.0823 0.1219
Schistosoma mansoni biogenic amine receptor 0.0057 0.0135 0.0234
Schistosoma mansoni alpha-1 adrenergic receptor 0.0057 0.0135 0.0234
Schistosoma mansoni DNA topoisomerase type I 0.0275 0.4096 0.7093
Echinococcus granulosus sortilin 0.007 0.0373 0.0241
Onchocerca volvulus 0.0095 0.0823 1
Schistosoma mansoni amine GPCR 0.0057 0.0135 0.0234
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Loa Loa (eye worm) DNA topoisomerase I 0.0368 0.5775 1
Schistosoma mansoni opsin-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni opsin-like receptor 0.0057 0.0135 0.0234
Schistosoma mansoni myosin xvIII 0.0057 0.0135 0.0234
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0057 0.0135 0.0234
Schistosoma mansoni biogenic amine receptor 0.0057 0.0135 0.0234
Schistosoma mansoni growth hormone secretagogue receptor 0.0057 0.0135 0.0234
Schistosoma mansoni biogenic amine receptor 0.0057 0.0135 0.0234
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0057 0.0135 0.0234
Schistosoma mansoni DNA topoisomerase type I 0.0368 0.5775 1
Schistosoma mansoni neuropeptide receptor 0.0057 0.0135 0.0234
Echinococcus multilocularis serotonin transporter 0.0095 0.0823 0.0697
Echinococcus multilocularis DNA topoisomerase 1 0.0368 0.5775 0.5717
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Brugia malayi DNA topoisomerase I 0.0368 0.5775 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0057 0.0135 0.0234
Plasmodium falciparum topoisomerase I 0.0368 0.5775 1
Schistosoma mansoni neuropeptide receptor 0.0057 0.0135 0.0234
Schistosoma mansoni hypothetical protein 0.0057 0.0135 0.0234
Loa Loa (eye worm) hypothetical protein 0.0095 0.0823 0.1219
Echinococcus granulosus DNA topoisomerase 1 0.0368 0.5775 0.5717
Echinococcus multilocularis sortilin 0.007 0.0373 0.0241
Treponema pallidum sodium- and chloride- dependent transporter 0.0095 0.0823 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 500 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 after 24 to 48 hr by serial broth dilution method ChEMBL. No reference
MIC (functional) = 1000 ug ml-1 Antifungal activity against Candida albicans MTCC 227 after 72 hr by serial broth dilution method ChEMBL. No reference

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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