Detailed information for compound 308012

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.397 | Formula: C18H25NO
  • H donors: 1 H acceptors: 0 LogP: 4.82 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1ccc2c(c1)C=CC1(N2)CCCCC1)(C)C
  • InChi: 1S/C18H25NO/c1-17(2,3)20-15-7-8-16-14(13-15)9-12-18(19-16)10-5-4-6-11-18/h7-9,12-13,19H,4-6,10-11H2,1-3H3
  • InChiKey: CIOVEICOELECME-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
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0014 0.0448 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0014 0.0448 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0014 0.0448 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 0.0448 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0014 0.0448 1
Giardia lamblia MRP-like ABC transporter 0.0014 0.0448 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Entamoeba histolytica multidrug resistance protein, putative 0.0014 0.0448 0.5
Toxoplasma gondii hypothetical protein 0.0082 1 1
Entamoeba histolytica ABC transporter, putative 0.0014 0.0448 0.5
Echinococcus granulosus multidrug resistance associated protein 1 0.0014 0.0448 1
Leishmania major p-glycoprotein e 0.0014 0.0448 0.5
Schistosoma mansoni multidrug resistance protein 0.0014 0.0448 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0082 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 0.0448 0.5
Trypanosoma cruzi multidrug resistance protein E, putative 0.0014 0.0448 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0014 0.0448 0.5
Echinococcus multilocularis multidrug resistance associated protein 7 0.0014 0.0448 1
Schistosoma mansoni multidrug resistance protein 0.0014 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Trypanosoma brucei multidrug resistance protein E 0.0014 0.0448 0.5
Echinococcus granulosus multidrug resistance associated protein 7 0.0014 0.0448 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 0.0448 0.5
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0014 0.0448 0.0433
Schistosoma mansoni multidrug resistance protein 0.0014 0.0448 0.5
Schistosoma mansoni multidrug resistance protein 0.0014 0.0448 0.5
Echinococcus multilocularis multidrug resistance associated protein 1 0.0014 0.0448 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0433 0.0418
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0014 0.0448 0.5
Entamoeba histolytica hypothetical protein 0.0014 0.0448 0.5
Leishmania major ABC-thiol transporter 0.0014 0.0448 0.5
Trypanosoma brucei p-glycoprotein 0.0014 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0448 0.0433
Brugia malayi multidrug resistance related protein 1 0.0014 0.0448 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0014 0.0448 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0014 0.0448 1
Giardia lamblia ABC transporter, putative 0.0014 0.0448 1
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0014 0.0448 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0014 0.0448 1
Leishmania major pentamidine resistance protein 1 0.0014 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0448 0.0433
Entamoeba histolytica ATP-binding cassette protein, putative 0.0014 0.0448 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0014 0.0448 0.5

Activities

Activity type Activity value Assay description Source Reference
MTC (functional) = 10 uM The minimum tolerated concentration by MTT reduction assay in HT-22 hippocampal cell line. ChEMBL. 10853663
MTC (functional) = 10 uM The minimum tolerated concentration by MTT reduction assay in HT-22 hippocampal cell line. ChEMBL. 10853663
PC50 (functional) = 0.13 uM The concentration producing 50% protection against L-HCA-mediated neurotoxicity in HT-22 hippocampal cell line. ChEMBL. 10853663
PC50 (functional) = 0.13 uM The concentration producing 50% protection against L-HCA-mediated neurotoxicity in HT-22 hippocampal cell line. ChEMBL. 10853663
Ratio (functional) = 77 Safety ratio of MTC to that of PC50 ChEMBL. 10853663
Survival (functional) = 30 % Percent survival of NMRI mice after 5 hours of intraperitoneal administration of 150 mg/kg of compound. ChEMBL. 10853663
Survival (functional) = 30 % Percent survival of NMRI mice after 5 hours of intraperitoneal administration of 150 mg/kg of compound. ChEMBL. 10853663
TC50 (functional) = 13.2 uM The concentration producing 50% toxicity in HT-22 hippocampal cell line. ChEMBL. 10853663
TC50 (functional) = 13.2 uM The concentration producing 50% toxicity in HT-22 hippocampal cell line. ChEMBL. 10853663
Temperature (functional) = -0.2 degrees C Body temperature of NMRI mice after 30 minutes of intraperitoneal administration of 150 mg/kg compound. ChEMBL. 10853663
Temperature (functional) = -0.2 degrees C Body temperature of NMRI mice after 30 minutes of intraperitoneal administration of 150 mg/kg compound. ChEMBL. 10853663

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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