Detailed information for compound 1613361

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.395 | Formula: C21H20N2O3
  • H donors: 2 H acceptors: 3 LogP: 3.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1ccc(n1c1ccc(cc1C)C(=O)N)c1ccccc1
  • InChi: 1S/C21H20N2O3/c1-14-13-16(21(22)26)7-10-18(14)23-17(9-12-20(24)25)8-11-19(23)15-5-3-2-4-6-15/h2-8,10-11,13H,9,12H2,1H3,(H2,22,26)(H,24,25)
  • InChiKey: CPVWMCNXWQGJBX-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
Giardia lamblia Fructose-bisphosphate aldolase 0.0299 0.1374 1
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0952 0.4962 1
Onchocerca volvulus 0.0453 0.2222 1
Loa Loa (eye worm) hypothetical protein 0.0453 0.2222 0.2222
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1374 0.2733
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0293 0.0544
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0293 0.0544
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1374 0.2733
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1374 0.2733
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.1374 0.1114
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.0861 0.0861
Treponema pallidum fructose-bisphosphate aldolase 0.0299 0.1374 0.5
Loa Loa (eye worm) runx1 0.0057 0.0042 0.0042
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0063 0.0064
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.0293 0.0527
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1374 0.2733
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.0293 0.0231
Brugia malayi hypothetical protein 0.0453 0.2222 0.2222
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0063 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.0952 0.4962 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0293 0.0544
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.0532 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0293 0.0544
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0063 0.0064
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0293 0.0544
Trichomonas vaginalis set domain proteins, putative 0.0234 0.1017 0.2011
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.0293 0.0293
Brugia malayi Pre-SET motif family protein 0.0206 0.0861 0.0861
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.0293 1
Schistosoma mansoni serine/threonine protein kinase 0.0958 0.4996 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.0293 0.0293
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0293 0.0544
Onchocerca volvulus 0.0234 0.1017 0.3755
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0293 0.0544
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1374 0.2733
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.1374 0.1114
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.0293 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0063 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1374 0.2733
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.0532 0.5
Trypanosoma brucei polo-like protein kinase 0.0103 0.0293 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1374 0.2733
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.0532 1
Loa Loa (eye worm) hypothetical protein 0.0453 0.2222 0.2222
Schistosoma mansoni lozenge 0.0057 0.0042 0.0021
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.0293 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.0293 0.0252
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0299 0.1374 0.2733

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 11.8 ml/min.kg Plasma clearance in BALB/c mouse at 2 mg/kg, iv ChEMBL. 24900320
F (ADMET) = 46.8 % Oral bioavailability in BALB/c mouse at 10 mg/kg ChEMBL. 24900320

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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