Detailed information for compound 1845068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.884 | Formula: C22H24ClNO2
  • H donors: 0 H acceptors: 2 LogP: 4.16 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)N1C(CC(=O)C(C1c1ccc(cc1)C)C)c1ccc(cc1)C
  • InChi: 1S/C22H24ClNO2/c1-14-4-8-17(9-5-14)19-12-20(25)16(3)22(24(19)21(26)13-23)18-10-6-15(2)7-11-18/h4-11,16,19,22H,12-13H2,1-3H3
  • InChiKey: IUCTXIDXIIZNOQ-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
Brugia malayi Protein kinase domain containing protein 0.0071 0.0083 0.0013
Echinococcus multilocularis ubiquitin modifier activating enzyme 1 0.0167 0.1465 0.143
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.007 0.007 0.0058
Plasmodium falciparum SUMO-activating enzyme subunit 1 0.0079 0.0205 0.0508
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0099 0.0483 0.1942
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0134 0.0989 0.1403
Echinococcus granulosus SUMO activating enzyme subunit 1 0.0079 0.0205 0.0138
Echinococcus multilocularis tissue type plasminogen activator 0.0071 0.0083 0.0013
Loa Loa (eye worm) TK/ROR protein kinase 0.0071 0.0083 0.0013
Trypanosoma cruzi NEDD8-activating enzyme E1 regulatory subunit, putative 0.007 0.007 0.0281
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0753 0.9827 1
Echinococcus multilocularis ubiquitin modifier activating enzyme 6 0.0167 0.1465 0.143
Brugia malayi Kringle domain containing protein 0.0071 0.0083 0.0013
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0239 0.2488 1
Plasmodium vivax ubiquitin-activating enzyme E1C, putative 0.0239 0.2488 1
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0134 0.0989 0.1403
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0139 0.1054 0.1009
Leishmania major ubiquitin-activating enzyme e1, putative 0.0076 0.0157 0.0359
Plasmodium falciparum ubiquitin-activating enzyme E1 0.0167 0.1465 0.5747
Echinococcus granulosus tissue type plasminogen activator 0.0071 0.0083 0.0013
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.0753 0.9827 1
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0099 0.0483 0.1942
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0167 0.1465 0.143
Leishmania major ubiquitin-activating enzyme e1, putative 0.0099 0.0483 0.1709
Plasmodium vivax ubiquitin activating enzyme, putative 0.0079 0.0205 0.0508
Loa Loa (eye worm) hypothetical protein 0.0071 0.0083 0.0013
Loa Loa (eye worm) hypothetical protein 0.0079 0.0205 0.0138
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0546 0.6863 1
Schistosoma mansoni clathrin coat associated protein ap-50 0.0111 0.0663 0.0608
Brugia malayi ube1-prov protein 0.0167 0.1465 0.143
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0239 0.2488 1
Toxoplasma gondii kringle domain-containing protein 0.0071 0.0083 0.0013
Giardia lamblia Ubiquitin-conjugating enzyme E1 0.0099 0.0483 0.5
Trypanosoma brucei NEDD8 activating enzyme subunit, putative 0.0239 0.2488 1
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.0079 0.0205 0.0138
Leishmania major hypothetical protein, conserved 0.0071 0.0083 0.0052
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative 0.0239 0.2488 0.3596
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.007 0.007 0.0058
Schistosoma mansoni hypothetical protein 0.0071 0.0083 0.0013
Trichomonas vaginalis ubiquitin-activating enzyme E1 X, putative 0.0071 0.0092 0.0089
Loa Loa (eye worm) ube1-prov protein 0.0167 0.1465 0.143
Plasmodium falciparum NEDD8-activating enzyme E1 catalytic subunit, putative 0.0239 0.2488 1
Toxoplasma gondii hypothetical protein 0.0079 0.0205 0.0138
Schistosoma mansoni clathrin coat associated protein ap-50 0.0111 0.0663 0.0608
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.0753 0.9827 1
Echinococcus granulosus ubiquitin modifier activating enzyme 6 0.0167 0.1465 0.143
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0083 0.0332
Leishmania major ubiquitin activating enzyme, putative 0.0239 0.2488 1
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.0753 0.9827 1
Brugia malayi ThiF family protein 0.0079 0.0205 0.0138
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.0753 0.9827 1
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0076 0.0157 0.0359
Echinococcus granulosus ubiquitin modifier activating enzyme 1 0.0167 0.1465 0.143
Trichomonas vaginalis ubiquitin-activating enzyme E1c, putative 0.0134 0.0989 0.1403
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0079 0.0205 0.0138
Entamoeba histolytica ubiquitin-activating enzyme E1 1, putative 0.0134 0.0989 0.0942
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0099 0.0483 0.1709
Brugia malayi Ectopic membrane ruffles in embryo protein 1 0.0753 0.9827 1
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0753 0.9827 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 25 ug ml-1 Antifungal activity against Cryptococcus neoformans after 72 to 96 hr by two-fold serial dilution method ChEMBL. No reference
MIC (functional) = 25 ug ml-1 Antibacterial activity against Escherichia coli after 24 hr by two-fold serial dilution method ChEMBL. No reference
MIC (functional) = 50 ug ml-1 Antifungal activity against Candida albicans after 72 to 96 hr by two-fold serial dilution method ChEMBL. No reference

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

No literature references available for this target.

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