Detailed information for compound 421057

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 281.381 | Formula: C18H22N2O
  • H donors: 2 H acceptors: 1 LogP: 2.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [11CH3]NC[C@H](CN1c2ccccc2CCc2c1cccc2)O
  • InChi: 1S/C18H22N2O/c1-19-12-16(21)13-20-17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)20/h2-9,16,19,21H,10-13H2,1H3/t16-/m1/s1/i1-1
  • InChiKey: MPEVJCKYRIDFRP-XNJXNPSASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 cruzi cysteine proteinase, putative 0.0175 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Plasmodium vivax vivapain-2 0.034 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0175 0.2757 0.2757
Onchocerca volvulus 0.034 1 1
Brugia malayi Cathepsin L-like precursor 0.0228 0.5061 0.5061
Onchocerca volvulus Cathepsin F homolog 0.034 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.034 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0228 0.5061 0.5061
Brugia malayi Papain family cysteine protease containing protein 0.0175 0.2757 0.2757
Schistosoma mansoni cathepsin F (C01 family) 0.034 1 1
Toxoplasma gondii cathepsin CPL 0.034 1 0.5
Brugia malayi cathepsin L-like precursor 0.0228 0.5061 0.5061
Loa Loa (eye worm) ctsf protein 0.034 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.034 1 1
Onchocerca volvulus Cathepsin L homolog 0.034 1 1
Leishmania major cathepsin L-like protease 0.034 1 0.5
Trypanosoma cruzi cysteine protease, putative 0.0175 0.2757 0.2757
Echinococcus multilocularis cysteine protease 0.034 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.034 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Plasmodium vivax vivapain-3 0.0175 0.2757 0.2757
Echinococcus granulosus cathepsin l1 0.0228 0.5061 0.3182
Brugia malayi Papain family cysteine protease containing protein 0.0175 0.2757 0.2757
Onchocerca volvulus Cathepsin L homolog 0.034 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0175 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Onchocerca volvulus 0.034 1 1
Brugia malayi Cathepsin L-like precursor 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.5061 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.034 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Brugia malayi Cathepsin L-like precursor 0.034 1 1
Brugia malayi Cathepsin L-like precursor 0.0228 0.5061 0.5061
Brugia malayi Cathepsin L-like cysteine proteinase 0.0228 0.5061 0.5061
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.034 1 1
Leishmania major cathepsin L-like protease 0.034 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0228 0.5061 0.5061
Plasmodium vivax unspecified product 0.0175 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.034 1 1
Plasmodium vivax vivapain-1 0.0175 0.2757 0.2757
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.034 1 1
Leishmania major cathepsin L-like protease 0.034 1 0.5
Loa Loa (eye worm) fibroinase 0.034 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.034 1 1
Leishmania major cathepsin L-like protease 0.034 1 0.5
Brugia malayi Papain family cysteine protease containing protein 0.034 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.034 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0175 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1
Onchocerca volvulus 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.034 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.034 1 1
Onchocerca volvulus 0.034 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0175 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Onchocerca volvulus 0.034 1 1
Leishmania major cathepsin L-like protease 0.034 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0228 0.5061 0.3182
Loa Loa (eye worm) hypothetical protein 0.0228 0.5061 0.5061
Leishmania major cathepsin L-like protease 0.034 1 0.5
Leishmania major cathepsin L-like protease 0.034 1 0.5
Plasmodium falciparum cysteine proteinase falcipain 2a 0.034 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Entamoeba histolytica cysteine protease, putative 0.034 1 1
Brugia malayi Cathepsin L-like precursor 0.034 1 1
Echinococcus multilocularis cysteine protease 0.034 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0175 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Leishmania major cysteine peptidase A (CPA) 0.034 1 0.5
Plasmodium vivax vivapain-2 0.034 1 1
Loa Loa (eye worm) cysteine protease 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.034 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Brugia malayi Cathepsin L-like precursor 0.034 1 1
Loa Loa (eye worm) hypothetical protein 0.034 1 1
Onchocerca volvulus 0.034 1 1
Entamoeba histolytica cysteine proteinase, putative 0.034 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Entamoeba histolytica cysteine proteinase, putative 0.034 1 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.5061 0.5061
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1
Echinococcus granulosus cathepsin l1 0.034 1 1
Leishmania major cathepsin L-like protease 0.034 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.034 1 1
Onchocerca volvulus 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.034 1 1
Loa Loa (eye worm) hypothetical protein 0.0228 0.5061 0.5061
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0175 0.2757 0.2757
Trypanosoma cruzi cruzipain precursor, putative 0.034 1 1
Brugia malayi Cathepsin L-like precursor 0.034 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0228 0.5061 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.034 1 1

Activities

Activity type Activity value Assay description Source Reference
Cp (ADMET) = 6 % Drug level in monkey plasma assessed as radioactivity at 30 mins ChEMBL. 17123820
Cp (ADMET) = 51 % Drug level in monkey plasma ChEMBL. 17123820
Cp (ADMET) = 75 % Drug level in monkey plasma assessed as radioactivity at 4 mins ChEMBL. 17123820
Drug uptake (ADMET) = 1.1 %ID Drug uptake in cynomolgus monkey brain assesed as radio activity at 1.41 mCi after 80 mins ChEMBL. 17123820
Ratio (ADMET) = 1 Ratio of drug level in stratium to cerebellum in cynomologus monkey at 1.41 mCi after 93 mins ChEMBL. 17123820
Ratio (ADMET) = 1.2 Ratio of drug level in stratium to lower brainstem in cynomologus monkey at 1.41 mCi after 93 mins ChEMBL. 17123820
Ratio (ADMET) = 1.2 Ratio of drug level in stratium to mesencephalon in cynomologus monkey at 1.41 mCi after 93 mins ChEMBL. 17123820
Ratio (ADMET) = 1.35 Ratio of drug level in stratium to occipital cortex in cynomologus monkey at 1.41 mCi after 93 mins ChEMBL. 17123820
Ratio (ADMET) = 1.35 Ratio of drug level in stratium to thalamus in cynomologus monkey at 1.41 mCi after 93 mins ChEMBL. 17123820
Ratio (ADMET) = 1.35 Ratio of drug level in NET-rich thalamus to NET-poor sriatum in cynomologus monkey ChEMBL. 17123820

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.