Detailed information for compound 320619

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.456 | Formula: C24H22N4O3
  • H donors: 2 H acceptors: 4 LogP: 4.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCC(=O)Nc1c(nccc1C)NCc1ccc(cc1)c1ccccc1C(=O)OC
  • InChi: 1S/C24H22N4O3/c1-16-12-14-26-23(22(16)28-21(29)11-13-25)27-15-17-7-9-18(10-8-17)19-5-3-4-6-20(19)24(30)31-2/h3-10,12,14H,11,15H2,1-2H3,(H,26,27)(H,28,29)
  • InChiKey: RQYBTSSCHOJCIZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bradykinin receptor B1 Starlite/ChEMBL References

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
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.052 1 0.5
Mycobacterium ulcerans adenosine deaminase 0.052 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.052 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.052 1 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.052 1 0.5
Schistosoma mansoni adenosine deaminase-related 0.052 1 0.5
Treponema pallidum adenosine deaminase 0.052 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.052 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.052 1 0.5
Plasmodium vivax adenosine deaminase, putative 0.052 1 0.5
Leishmania major adenine aminohydrolase 0.052 1 0.5
Loa Loa (eye worm) hypothetical protein 0.052 1 1
Echinococcus multilocularis adenosine deaminase 0.052 1 0.5
Plasmodium falciparum adenosine deaminase 0.052 1 0.5
Echinococcus granulosus adenosine deaminase 0.052 1 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.052 1 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.052 1 0.5
Schistosoma mansoni adenosine deaminase 0.052 1 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.052 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Cl (ADMET) = 4.3 ml min-1 kg-1 Clearance of the compound was determined in Sprague ChEMBL. 15993596
F (ADMET) = 18 % Bioavailability of compound upon oral administration of 10 mg/kg (dose) in Sprague ChEMBL. 15993596
Ki (binding) = 11 nM Binding affinity against Human bradykinin receptor B1 ChEMBL. 15993596
Ki (binding) = 11 nM Binding affinity against Human bradykinin receptor B1 ChEMBL. 15993596
logP (ADMET) = 2.5 Partition coefficient (logP) ChEMBL. 15993596
Protein binding (ADMET) = 99 % Protein binding of the compound was determined using 10% human serum ChEMBL. 15993596
T1/2 (ADMET) = 1.9 hr Half life of the compound was determined in Sprague ChEMBL. 15993596
Vd (ADMET) = 0.36 l kg-1 Volume of distribution was determined in Sprague ChEMBL. 15993596

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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