Detailed information for compound 1564034

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.505 | Formula: C23H27N7O4
  • H donors: 2 H acceptors: 3 LogP: 1.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)n(CCN1CCC(CC1)NCc1ccc3c(n1)NC(=O)CO3)c(=O)nn2
  • InChi: 1S/C23H27N7O4/c1-33-17-3-4-18-19(12-17)30(23(32)28-27-18)11-10-29-8-6-15(7-9-29)24-13-16-2-5-20-22(25-16)26-21(31)14-34-20/h2-5,12,15,24H,6-11,13-14H2,1H3,(H,25,26,31)
  • InChiKey: NNEYFRCCTNHGER-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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0084 0.0152 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0084 0.0152 0.0188
Schistosoma mansoni amine GPCR 0.106 0.4562 0.5622
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Echinococcus multilocularis TWiK family of potassium channels protein 7 0.0084 0.0152 0.0134
Schistosoma mansoni twik family of potassium channels-related 0.0084 0.0152 0.0188
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Giardia lamblia Telomerase catalytic subunit 0.0086 0.0158 1
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.0084 0.0152 0.5
Brugia malayi Cache domain containing protein 0.0456 0.183 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Schistosoma mansoni biogenic amine (5HT) receptor 0.0411 0.163 0.2009
Loa Loa (eye worm) TWK-7 protein 0.0084 0.0152 0.0165
Echinococcus multilocularis potassium channel subfamily K 8 0.0084 0.0152 0.0134
Mycobacterium ulcerans ion transport protein 0.0084 0.0152 0.5
Loa Loa (eye worm) uncoordinated protein 58 0.0084 0.0152 0.0165
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0313 0.1187 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Schistosoma mansoni hypothetical protein 0.0532 0.2174 0.2678
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Echinococcus granulosus biogenic amine 5HT receptor 0.0411 0.163 0.1614
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0084 0.0152 0.5
Loa Loa (eye worm) S-phase kinase-associated protein 1A 0.0084 0.0152 0.0165
Echinococcus multilocularis serotonin receptor 0.0411 0.163 0.1614
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Schistosoma mansoni twik family of potassium channels-related 0.0084 0.0152 0.0188
Schistosoma mansoni twik family of potassium channels-related 0.0084 0.0152 0.0188
Schistosoma mansoni calcium-activated potassium channel 0.1648 0.7219 0.8895
Trypanosoma brucei telomerase reverse transcriptase 0.0086 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0084 0.0152 0.0134
Schistosoma mansoni serine-rich repeat protein 0.0532 0.2174 0.2678
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Schistosoma mansoni hypothetical protein 0.0084 0.0152 0.0188
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0086 0.0158 1
Echinococcus multilocularis potassium channel subfamily K 8 0.0084 0.0152 0.0134
Loa Loa (eye worm) hypothetical protein 0.0869 0.3696 0.4542
Echinococcus granulosus voltage dependent calcium channel subunit 0.1029 0.4423 0.4413
Entamoeba histolytica calcium-gated potassium channel protein, putative 0.0084 0.0152 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.2263 1 1
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0084 0.0152 0.0134
Echinococcus multilocularis twik family of potassium channels 0.0084 0.0152 0.0134
Echinococcus granulosus TWiK family of potassium channels protein 7 0.0084 0.0152 0.0134
Echinococcus granulosus potassium channel subfamily K 0.0084 0.0152 0.0134
Echinococcus granulosus twik family of potassium channels 0.0084 0.0152 0.0134
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Echinococcus granulosus calcium activated potassium channel variant 0.0084 0.0152 0.0134
Schistosoma mansoni calcium-activated potassium channel 0.1846 0.8116 1
Echinococcus multilocularis serotonin receptor 0.0411 0.163 0.1614
Schistosoma mansoni calcium-activated potassium channel 0.0084 0.0152 0.0188
Loa Loa (eye worm) hypothetical protein 0.1846 0.8116 1
Echinococcus multilocularis small conductance calcium activated potassium 0.1846 0.8116 0.8112
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Echinococcus multilocularis twik family of potassium channels 0.0084 0.0152 0.0134
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Schistosoma mansoni twik family of potassium channels-related 0.0084 0.0152 0.0188
Loa Loa (eye worm) TWK-28 protein 0.0084 0.0152 0.0165
Plasmodium falciparum telomerase reverse transcriptase 0.0086 0.0158 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0084 0.0152 0.5
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0411 0.163 0.199
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Echinococcus multilocularis calcium activated potassium channel variant 0.0084 0.0152 0.0134
Schistosoma mansoni twik family of potassium channels-related 0.0084 0.0152 0.0188
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0456 0.183 0.2237
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1029 0.4423 0.4413
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0084 0.0152 0.5
Echinococcus multilocularis potassium channel subfamily K 0.0084 0.0152 0.0134
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Toxoplasma gondii RNA-directed DNA polymerase 0.0086 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Mycobacterium ulcerans transmembrane cation transporter 0.0084 0.0152 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0987 0.4233 0.5216
Schistosoma mansoni twik family of potassium channels-related 0.0084 0.0152 0.0188
Plasmodium vivax telomerase reverse transcriptase, putative 0.0086 0.0158 1
Echinococcus granulosus potassium channel subfamily K 8 0.0084 0.0152 0.0134
Loa Loa (eye worm) large conductance calcium-activated potassium channel alpha subunit ai 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Brugia malayi Telomerase reverse transcriptase 0.0228 0.08 0.386
Echinococcus granulosus twik family of potassium channels 0.0084 0.0152 0.0134
Loa Loa (eye worm) hypothetical protein 0.0114 0.0286 0.0329
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Echinococcus granulosus potassium channel subfamily K 8 0.0084 0.0152 0.0134
Schistosoma mansoni hypothetical protein 0.1846 0.8116 1
Leishmania major telomerase reverse transcriptase, putative 0.0086 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0411 0.163 0.199
Loa Loa (eye worm) hypothetical protein 0.0779 0.3294 0.4044
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Loa Loa (eye worm) hypothetical protein 0.0084 0.0152 0.0165
Schistosoma mansoni twik family of potassium channels-related 0.0084 0.0152 0.0188
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0086 0.0158 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0498 0.202 0.2489
Echinococcus granulosus small conductance calcium activated potassium 0.1846 0.8116 0.8112
Schistosoma mansoni twik family of potassium channels-related 0.0084 0.0152 0.0188
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0084 0.0152 0.5

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 44 % Fraction unbound in human plasma at 10 uM after 16 hrs by equilibrium dialysis ChEMBL. 21999508
IC50 (binding) > 33 uM Inhibition of human ERG by ionworks HT assay ChEMBL. 21999508

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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