Detailed information for compound 514775

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.475 | Formula: C24H26N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1cc(C)c2c(o1)c(CN1CCN(CC1)C/C=C/c1ccccc1)c(cc2)O
  • InChi: 1S/C24H26N2O3/c1-18-16-23(28)29-24-20(18)9-10-22(27)21(24)17-26-14-12-25(13-15-26)11-5-8-19-6-3-2-4-7-19/h2-10,16,27H,11-15,17H2,1H3/b8-5+
  • InChiKey: QRISUDFIMRUHAQ-VMPITWQZSA-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
Echinococcus multilocularis small conductance calcium activated potassium 0.113 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0566 0.463 0.463
Loa Loa (eye worm) hypothetical protein 0.113 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.1075 0.9475 0.9475
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0 0.5
Brugia malayi Probable ClpP-like protease 0.0081 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.113 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0508 0.4076 0.4076
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0 0.5
Schistosoma mansoni hypothetical protein 0.113 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Antiviral activity against Human poliovirus 1 Sabin ChEMBL. 18054491
Activity (functional) 0 Antiviral activity against vesicular stomatitis virus ChEMBL. 18054491
Activity (functional) 0 Antiviral activity against vaccinia virus ChEMBL. 18054491
Activity (functional) 0 Antiviral activity against Reovirus ChEMBL. 18054491
Activity (functional) 0 Antiviral activity against HIV1 ChEMBL. 18054491
CC50 (ADMET) = 28 uM Cytotoxicity against human MT4 cells after 96 hrs by MTT method ChEMBL. 18054491
CC50 (ADMET) = 28 uM Cytotoxicity against human MT4 cells after 96 hrs by MTT method ChEMBL. 18054491
EC50 (functional) > 18 uM Antiviral activity against BVDV NADL in MDBK cells assessed as protection from virus-induced cytopathogenicity by MTT method ChEMBL. 18054491
EC50 (functional) > 53 uM Antiviral activity against YFV in BHK cells assessed as protection from virus-induced cytopathogenicity by MTT method ChEMBL. 18054491
EC50 (functional) > 100 uM Antiviral activity against RSV A2 in VERO76 cells assessed as reduction of plaque number by MTT method ChEMBL. 18054491

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

1 literature reference was collected for this gene.

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