Detailed information for compound 261340

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.316 | Formula: C14H17N5O3
  • H donors: 3 H acceptors: 6 LogP: 2.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1n[nH]nn1)Nc1cc(cc(c1O)C(=O)C)C(C)(C)C
  • InChi: 1S/C14H17N5O3/c1-7(20)9-5-8(14(2,3)4)6-10(11(9)21)15-13(22)12-16-18-19-17-12/h5-6,21H,1-4H3,(H,15,22)(H,16,17,18,19)
  • InChiKey: BNFCAPZWPTZBKI-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
Loa Loa (eye worm) hypothetical protein 0.0556 0.2906 0.4473
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0039 0.0167 0.0167
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0009 0.0005 0.0005
Echinococcus multilocularis c src tyrosine kinase 0.0009 0.0005 0.0005
Echinococcus granulosus tyrosine protein kinase Src42A 0.0039 0.0167 0.0167
Onchocerca volvulus Matrilysin homolog 0.0556 0.2906 0.429
Entamoeba histolytica protein kinase, putative 0.0032 0.0126 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0208 0.0325
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0039 0.0167 0.0167
Echinococcus granulosus dnaJ subfamily B 0.0811 0.4258 0.4258
Echinococcus granulosus adam 0.0053 0.0238 0.0238
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0053 0.0238 0.0558
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0677 0.3549 0.5537
Brugia malayi Matrixin family protein 0.0556 0.2906 0.4535
Onchocerca volvulus Matrix metalloproteinase homolog 0.1233 0.6497 1
Loa Loa (eye worm) hypothetical protein 0.0556 0.2906 0.4473
Onchocerca volvulus 0.0556 0.2906 0.429
Mycobacterium ulcerans hydrolase 0.0677 0.3549 1
Loa Loa (eye worm) metalloprotease 0.0025 0.009 0.0139
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0077 0.0366 0.0859
Brugia malayi F/Y-rich N-terminus family protein 0.0017 0.005 0.0078
Onchocerca volvulus 0.0057 0.026 0.0082
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0051 0.0051
Toxoplasma gondii histone lysine methyltransferase SET1 0.0108 0.053 1
Schistosoma mansoni hypothetical protein 0.066 0.3461 0.8126
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0077 0.0366 0.0366
Loa Loa (eye worm) hypothetical protein 0.0184 0.0934 0.1438
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0039 0.0167 0.0167
Echinococcus granulosus tyrosine kinase 0.0036 0.0147 0.0147
Loa Loa (eye worm) reprolysin 0.0025 0.009 0.0139
Loa Loa (eye worm) hypothetical protein 0.0025 0.009 0.0139
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0677 0.3549 1
Loa Loa (eye worm) angiogenesis inhibito 0.0029 0.011 0.0169
Schistosoma mansoni tyrosine kinase 0.0009 0.0005 0.0012
Loa Loa (eye worm) CXXC zinc finger family protein 0.0057 0.026 0.04
Brugia malayi protein-tyrosine kinase 0.0036 0.0147 0.0229
Schistosoma mansoni cpg binding protein 0.006 0.0277 0.065
Schistosoma mansoni glutaminase 0.0274 0.1414 0.3321
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0025 0.009 0.009
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1893 1 1
Echinococcus multilocularis cpg binding protein 0.006 0.0277 0.0277
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0036 0.0147 0.0147
Loa Loa (eye worm) matrixin family protein 0.1216 0.6409 0.9864
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.1184 0.1184
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0009 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0556 0.2906 0.4473
Echinococcus granulosus cpg binding protein 0.006 0.0277 0.0277
Brugia malayi Tyrosine-protein kinase abl-1 0.0009 0.0005 0.0008
Brugia malayi ADAMTS-like protease 0.0056 0.0257 0.0401
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0039 0.0167 0.0167
Brugia malayi Hemopexin family protein 0.066 0.3461 0.5399
Brugia malayi MH2 domain containing protein 0.0117 0.0577 0.09
Schistosoma mansoni cpg binding protein 0.006 0.0277 0.065
Loa Loa (eye worm) TK protein kinase 0.0036 0.0147 0.0226
Loa Loa (eye worm) hypothetical protein 0.0053 0.0238 0.0366
Brugia malayi Matrixin family protein 0.0556 0.2906 0.4535
Onchocerca volvulus Matrilysin homolog 0.1233 0.6497 1
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.1184 0.1184
Brugia malayi Matrixin family protein 0.1216 0.6409 1
Onchocerca volvulus Papilin homolog 0.0058 0.0266 0.0092
Loa Loa (eye worm) glutaminase 2 0.0274 0.1414 0.2176
Echinococcus granulosus tyrosine protein kinase Fyn 0.0039 0.0167 0.0167
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0025 0.009 0.0212
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0014 0.0033 0.0033
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0577 0.0888
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0121 0.0598 0.1405
Loa Loa (eye worm) hypothetical protein 0.0058 0.0266 0.041
Echinococcus granulosus c src tyrosine kinase 0.0009 0.0005 0.0005
Brugia malayi angiogenesis inhibito 0.0056 0.0257 0.0401
Brugia malayi SRC-1 0.0039 0.0167 0.0261
Schistosoma mansoni cpg binding protein 0.0057 0.026 0.061
Loa Loa (eye worm) SRC-1 0.0039 0.0167 0.0257
Echinococcus granulosus tyrosine protein kinase Src42A 0.0034 0.0141 0.0141
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0299 0.1542 0.3621
Loa Loa (eye worm) hypothetical protein 0.0025 0.009 0.0139
Onchocerca volvulus 0.066 0.3461 0.5171
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0273 0.0273
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0034 0.0141 0.0141
Schistosoma mansoni hypothetical protein 0.0811 0.4258 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0001 0.0003
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0273 0.0641
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0036 0.0147 0.0147
Schistosoma mansoni tyrosine kinase 0.0009 0.0005 0.0012
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0556 0.2906 0.6825
Echinococcus multilocularis tyrosine protein kinase Blk 0.0036 0.0147 0.0147
Trichomonas vaginalis glutaminase, putative 0.0274 0.1414 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.1184 0.1823
Schistosoma mansoni tyrosine kinase 0.0039 0.0167 0.0392
Echinococcus granulosus tyrosine protein kinase Fyn 0.0039 0.0167 0.0167
Brugia malayi Reprolysin 0.0025 0.009 0.0141
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0273 0.0273
Echinococcus multilocularis dnaJ subfamily B 0.0811 0.4258 0.4258
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0577 0.0888
Schistosoma mansoni survival motor neuron protein 0.0047 0.0208 0.0488
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0014 0.0033 0.0077
Brugia malayi Matrixin family protein 0.0556 0.2906 0.4535
Echinococcus multilocularis adam 0.0053 0.0238 0.0238
Echinococcus granulosus mixed lineage leukemia protein mll 0.0014 0.0033 0.0033
Brugia malayi ADAM-TS Spacer 1 family protein 0.0184 0.0934 0.1458
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0014 0.0033 0.0033
Schistosoma mansoni ADAMTS14 peptidase (M12 family) 0.0025 0.009 0.0212
Loa Loa (eye worm) glutaminase 0.0274 0.1414 0.2176
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0025 0.009 0.0212
Brugia malayi CXXC zinc finger family protein 0.0057 0.026 0.0405
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0014 0.0033 0.0033
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0273 0.0641
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0039 0.0167 0.0167
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0039 0.0167 0.0167
Echinococcus granulosus tyrosine protein kinase Blk 0.0036 0.0147 0.0147
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0039 0.0167 0.0167
Brugia malayi hypothetical protein 0.0053 0.0238 0.0371
Loa Loa (eye worm) hypothetical protein 0.0677 0.3549 0.5462
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0039 0.0167 0.0167
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0273 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.0036 0.0147 0.0147
Loa Loa (eye worm) hypothetical protein 0.0028 0.0105 0.0162
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0051 0.0079
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0077 0.0366 0.0366
Echinococcus multilocularis tyrosine protein kinase HCK 0.0032 0.0126 0.0126
Brugia malayi metalloprotease 0.0025 0.009 0.0141
Schistosoma mansoni hypothetical protein 0.0047 0.0208 0.0488
Brugia malayi Matrixin family protein 0.0556 0.2906 0.4535
Loa Loa (eye worm) matrixin family protein 0.1233 0.6497 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0677 0.3549 0.5
Brugia malayi hypothetical protein 0.0231 0.1184 0.1848
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0039 0.0167 0.0167
Schistosoma mansoni tyrosine kinase 0.0039 0.0167 0.0392
Loa Loa (eye worm) TK protein kinase 0.0032 0.0126 0.0194
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0025 0.009 0.009
Echinococcus granulosus tyrosine protein kinase Fyn 0.0039 0.0167 0.0167
Echinococcus granulosus tyrosine protein kinase HCK 0.0032 0.0126 0.0126
Echinococcus multilocularis tyrosine protein kinase Abl 0.0009 0.0005 0.0005
Brugia malayi glutaminase DH11.1 0.0274 0.1414 0.2206
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0039 0.0167 0.0167
Echinococcus granulosus tyrosine protein kinase Src64B 0.0039 0.0167 0.0167
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0814 0.4278 0.4278
Loa Loa (eye worm) matrix metalloproteinase 0.0556 0.2906 0.4473
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0039 0.0167 0.0167
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0009 0.0005 0.0012
Echinococcus granulosus tyrosine protein kinase Lyn 0.0039 0.0167 0.0167
Mycobacterium ulcerans glutaminase 0.0274 0.1414 0.3484
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0051 0.0051

Activities

Activity type Activity value Assay description Source Reference
Log [MrI] (functional) = 2.17 Biological activity ChEMBL. 2870188
Relative activity (functional) = 0.5 Antiallergic activity in the rat PCA test following iv administration relative to M&B 22,948, the dose of which was 0.1 mg/kg for 100% inhibition ChEMBL. 2870188

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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