Detailed information for compound 420497

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 275.285 | Formula: C16H11N4O+
  • H donors: 0 H acceptors: 1 LogP: 2.56 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)nnc1=C3C(C(=[n+]21)C#N)C=CC=C3
  • InChi: 1S/C16H11N4O/c1-21-10-6-7-14-13(8-10)18-19-16-12-5-3-2-4-11(12)15(9-17)20(14)16/h2-8,11H,1H3/q+1
  • InChiKey: PAOXJSWQEVRMCI-UHFFFAOYSA-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
Brugia malayi AMP-binding enzyme family protein 0.0162 0.4307 0.4175
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.016 0.4229 0.5542
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0227 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.016 0.4229 0.5542
Mycobacterium tuberculosis Hypothetical protein 0.0052 0.0227 0.0306
Onchocerca volvulus 0.0301 0.9503 0.9285
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.016 0.4229 0.4095
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0126 0.297 0.3743
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0245 0.7417 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0098 0.1949 0.2628
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0162 0.4307 0.5807
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0126 0.297 0.3781
Mycobacterium leprae Probable polyketide synthase Pks1 0.017 0.463 0.6078
Mycobacterium ulcerans polyketide synthase 0.016 0.4229 0.5542
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.016 0.4229 0.5515
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.016 0.4229 0.5702
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.017 0.463 0.6078
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0168 0.4533 0.6112
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.007 0.0892 0.1202
Echinococcus granulosus nmda type glutamate receptor 0.0084 0.143 0.1439
Toxoplasma gondii type I fatty acid synthase, putative 0.0123 0.2873 0.431
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0128 0.3055 0.4119
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0054 0.031 0.0418
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0168 0.4533 0.6112
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0124 0.2915 0.393
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0144 0.3656 0.4708
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.017 0.463 0.6102
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.017 0.463 0.6102
Giardia lamblia Methyltransferase like 2 0.0052 0.0227 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.1395 0.0199
Loa Loa (eye worm) hypothetical protein 0.0277 0.8611 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0245 0.7417 1
Onchocerca volvulus Fatty acid synthase homolog 0.0312 0.9903 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.017 0.463 0.6242
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.016 0.4229 0.5702
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0101 0.2046 0.2443
Brugia malayi AMP-binding enzyme family protein 0.0053 0.0267 0.0041
Mycobacterium ulcerans thioesterase TesA 0.0144 0.3656 0.474
Schistosoma mansoni glutamate receptor NMDA 0.0092 0.1712 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.016 0.4229 0.5542
Toxoplasma gondii type I fatty acid synthase, putative 0.017 0.463 1
Leishmania major hypothetical protein, conserved 0.0052 0.0227 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0084 0.143 0.1439
Echinococcus multilocularis nmda type glutamate receptor 0.0108 0.2291 1
Mycobacterium leprae Polyketide synthase Pks13 0.0245 0.7417 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0101 0.2046 0.2489
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0126 0.297 0.3781
Mycobacterium ulcerans Type I modular polyketide synthase 0.016 0.4229 0.5542
Mycobacterium ulcerans polyketide synthase Pks9 0.0101 0.2046 0.2489
Mycobacterium ulcerans polyketide synthase 0.017 0.463 0.6102
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.017 0.463 0.6242
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0112 0.2466 0.2992
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.017 0.463 0.6078
Mycobacterium tuberculosis Probable thioesterase TesA 0.0144 0.3656 0.4929
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.016 0.4229 0.5515
Mycobacterium ulcerans fatty acid synthase Fas 0.0054 0.031 0.006
Mycobacterium tuberculosis Conserved protein 0.0052 0.0227 0.0306
Echinococcus granulosus nmda type glutamate receptor 0.0108 0.2291 1
Mycobacterium ulcerans thioesterase 0.0144 0.3656 0.474
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0162 0.4307 0.4153
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.016 0.4229 0.5702
Mycobacterium ulcerans polyketide synthase Pks13 0.0245 0.7417 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.017 0.463 0.6242
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0053 0.0267 0.036
Loa Loa (eye worm) fatty acid synthase 0.0171 0.4644 0.4612

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 63 % Antiproliferative activity against human MCF7 cells at 100 uM after 48 hrs ChEMBL. 17064918
Activity (functional) = 86 % Antiproliferative activity against human NCI-H460 cells at 100 uM after 48 hrs ChEMBL. 17064918
Activity (functional) = 104 % Antiproliferative activity against human SF268 cells at 100 uM after 48 hrs ChEMBL. 17064918

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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