Detailed information for compound 156816

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.335 | Formula: C17H17N3O3
  • H donors: 2 H acceptors: 3 LogP: 0.42 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc2c(c1)C(n1ccc(cc1=O)N)[C@@H](C(O2)(C)C)O
  • InChi: 1S/C17H17N3O3/c1-17(2)16(22)15(20-6-5-11(19)8-14(20)21)12-7-10(9-18)3-4-13(12)23-17/h3-8,15-16,22H,19H2,1-2H3/t15?,16-/m0/s1
  • InChiKey: FRTCCVLBQGJKPA-LYKKTTPLSA-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
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.0351 0.0404
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.005 0.0057
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.005 0.0057
Trypanosoma brucei cytochrome P450, putative 0.0014 0.0066 0.5
Entamoeba histolytica kinesin, putative 0.0145 0.1248 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0292 1
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.005 0.0035
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.0317 0.2446
Loa Loa (eye worm) CYP4Cod1 0.0014 0.0066 0.0414
Brugia malayi Cytochrome P450 family protein 0.0014 0.0066 0.0414
Loa Loa (eye worm) kinesin-like protein KLP2 0.0145 0.1248 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0015 0.0017
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0292 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0015 0.0017
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0066 0.0414
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.005 0.0035
Loa Loa (eye worm) hypothetical protein 0.0012 0.005 0.028
Loa Loa (eye worm) hypothetical protein 0.001 0.003 0.0121
Echinococcus multilocularis kinesin family 1 0.112 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0066 0.5
Leishmania major cytochrome p450-like protein 0.0014 0.0066 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0015 0.0017
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.0066 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0015 0.0017
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0015 0.0017
Plasmodium falciparum kinesin-5 0.0145 0.1248 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.005 0.0035
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0066 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.005 0.028
Plasmodium vivax kinesin-5 0.0145 0.1248 0.5
Echinococcus granulosus voltage gated potassium channel 0.0012 0.005 0.0035
Loa Loa (eye worm) hypothetical protein 0.0036 0.0267 0.2043
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0066 0.0414
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.0351 0.0404
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.0317 0.0302
Giardia lamblia Kinesin-5 0.0145 0.1248 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.0317 0.0302
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0015 0.0017
Brugia malayi Cytochrome P450 family protein 0.0014 0.0066 0.0414
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.0317 0.2446
Schistosoma mansoni kinesin eg-5 0.0145 0.1248 0.1435
Toxoplasma gondii kinesin motor domain-containing protein 0.0145 0.1248 0.5
Brugia malayi Kinesin motor domain containing protein 0.0145 0.1248 1
Schistosoma mansoni hypothetical protein 0.0974 0.8693 1

Activities

Activity type Activity value Assay description Source Reference
BP (functional) NA 0 mmHg Antihypertensive activity measured by maximum fall in the mean blood pressure after an oral administration of 1 mg/kg in spontaneously hypertensive rats; NS= Did not lower the blood pressure significantly ChEMBL. 2213828

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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