Detailed information for compound 505708

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.426 | Formula: C21H22N4O
  • H donors: 2 H acceptors: 3 LogP: 4.16 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccc(cc1)Nc1c2ccccc2nc2c1c(C)nn2C)O
  • InChi: 1S/C21H22N4O/c1-4-18(26)14-9-11-15(12-10-14)22-20-16-7-5-6-8-17(16)23-21-19(20)13(2)24-25(21)3/h5-12,18,26H,4H2,1-3H3,(H,22,23)
  • InChiKey: VLXDOWKBPUUOOQ-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
Trypanosoma cruzi polo-like protein kinase, putative 0.0443 0.5911 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0443 0.5911 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0443 0.5911 0.5
Loa Loa (eye worm) hypothetical protein 0.0173 0.0427 0.0722
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0173 0.0427 0.0722
Entamoeba histolytica serine/threonine protein kinase, putative 0.0443 0.5911 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0443 0.5911 1
Schistosoma mansoni serine/threonine protein kinase 0.0443 0.5911 0.5728
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0173 0.0427 0.0722
Trichomonas vaginalis CAMK family protein kinase 0.0443 0.5911 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0443 0.5911 1
Trichomonas vaginalis CAMK family protein kinase 0.0443 0.5911 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0443 0.5911 0.5
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0348 0.398 0.6733
Trichomonas vaginalis CAMK family protein kinase 0.0443 0.5911 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0443 0.5911 0.5
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0348 0.398 0.6733
Giardia lamblia Kinase, PLK 0.0443 0.5911 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0443 0.5911 1
Trichomonas vaginalis CAMK family protein kinase 0.0443 0.5911 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0173 0.0427 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0173 0.0427 0.0722
Trypanosoma brucei polo-like protein kinase 0.0443 0.5911 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0173 0.0427 0.0722
Brugia malayi serine/threonine-protein kinase plk-2 0.0443 0.5911 1
Trichomonas vaginalis CAMK family protein kinase 0.0443 0.5911 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0443 0.5911 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.053 uM Induction of apoptosis in human SNU398 cells assessed as caspase-3 activation ChEMBL. 17950608
EC50 (functional) = 0.053 uM Induction of apoptosis in human SNU398 cells assessed as caspase-3 activation ChEMBL. 17950608
EC50 (functional) = 0.14 uM Induction of apoptosis in human T47D cells assessed as caspase-3 activation ChEMBL. 17950608
EC50 (functional) = 0.14 uM Induction of apoptosis in human T47D cells assessed as caspase-3 activation ChEMBL. 17950608
EC50 (functional) = 0.33 uM Induction of apoptosis in human HCT116 cells assessed as caspase-3 activation ChEMBL. 17950608
EC50 (functional) = 0.33 uM Induction of apoptosis in human HCT116 cells assessed as caspase-3 activation ChEMBL. 17950608
GI50 (functional) = 0.14 uM Antiproliferation activity against human SNU398 cells ChEMBL. 17950608
GI50 (functional) = 0.14 uM Antiproliferation activity against human SNU398 cells ChEMBL. 17950608
GI50 (functional) = 0.59 uM Antiproliferation activity against human T47D cells ChEMBL. 17950608
GI50 (functional) = 0.59 uM Antiproliferation activity against human T47D cells ChEMBL. 17950608
GI50 (functional) = 0.93 uM Antiproliferation activity against human HCT116 cells ChEMBL. 17950608
GI50 (functional) = 0.93 uM Antiproliferation activity against human HCT116 cells ChEMBL. 17950608

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17950608

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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