Detailed information for compound 1524141

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.352 | Formula: C17H18N4
  • H donors: 1 H acceptors: 1 LogP: 3.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)[nH]c(n2)/N=C/c1ccc(cc1)N(C)C
  • InChi: 1S/C17H18N4/c1-12-4-9-15-16(10-12)20-17(19-15)18-11-13-5-7-14(8-6-13)21(2)3/h4-11H,1-3H3,(H,19,20)/b18-11+
  • InChiKey: VJXPBEPFYPEFMN-WOJGMQOQSA-N  


Substructure search Similarity search

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 tar DNA-binding protein 0.006 0.2932 0.2932
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.3388 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0078 0.4214 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.3073 0.7293
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.006 0.2932 0.8654
Echinococcus multilocularis tar DNA binding protein 0.006 0.2932 0.2932
Loa Loa (eye worm) TAR-binding protein 0.006 0.2932 0.6958
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.006 0.2932 0.6958
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0 0.5
Echinococcus granulosus tar DNA binding protein 0.006 0.2932 0.2932
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.3388 0.3388
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.006 0.2932 0.2932
Brugia malayi TAR-binding protein 0.006 0.2932 0.8654
Brugia malayi RNA binding protein 0.006 0.2932 0.8654
Echinococcus multilocularis geminin 0.016 1 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.3388 0.3388
Schistosoma mansoni hypothetical protein 0.016 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.3388 1
Schistosoma mansoni tar DNA-binding protein 0.006 0.2932 0.2932
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0078 0.4214 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.3388 1
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0844 0.2004
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.3388 0.5
Schistosoma mansoni tar DNA-binding protein 0.006 0.2932 0.2932
Loa Loa (eye worm) RNA binding protein 0.006 0.2932 0.6958
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.3388 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0066 0.3388 0.3388
Schistosoma mansoni hypothetical protein 0.016 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.4214 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0 0.5
Brugia malayi Cytochrome P450 family protein 0.003 0.0844 0.2492
Schistosoma mansoni tar DNA-binding protein 0.006 0.2932 0.2932

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.54 uM Antiproliferative activity against human WI38 cells after 72 hrs by MTT assay ChEMBL. 21439689
IC50 (functional) = 60.24 uM Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 21439689
IC50 (functional) > 100 uM Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 21439689
IC50 (functional) > 100 uM Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay ChEMBL. 21439689
IC50 (functional) > 100 uM Antiproliferative activity against human MIAPaCa2 after 72 hrs by MTT assay ChEMBL. 21439689

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21439689

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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