Detailed information for compound 231792

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.908 | Formula: C22H27ClNO2-
  • H donors: 1 H acceptors: 2 LogP: 2.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1CCCN(C1)CCC(c1ccccc1)Cc1ccccc1.[Cl-]
  • InChi: 1S/C22H27NO2.ClH/c24-22(25)21-12-7-14-23(17-21)15-13-20(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18;/h1-6,8-11,20-21H,7,12-17H2,(H,24,25);1H/p-1
  • InChiKey: HMXMDASIOACEAK-UHFFFAOYSA-M  


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 Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Brugia malayi RNase H family protein 0.007 0.2522 0.2835
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.007 0.2522 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0076 0.2749 0.2728
Brugia malayi RNase H family protein 0.007 0.2522 0.2835
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Echinococcus granulosus growth factor receptor bound protein 2 0.0005 0.0051 0.0203
Brugia malayi hypothetical protein 0.0006 0.0078 0.0031
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0006 0.0078 0.031
Schistosoma mansoni nck2/grb4 0.0005 0.0051 0.0052
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0006 0.0099 0.0391
Echinococcus multilocularis growth factor receptor bound protein 2 0.0005 0.0051 0.0203
Toxoplasma gondii ribonuclease HI protein 0.007 0.2522 1
Schistosoma mansoni tyrosine kinase 0.0006 0.0099 0.01
Echinococcus granulosus epidermal growth factor receptor 0.0029 0.0956 0.3792
Plasmodium vivax SET domain protein, putative 0.0034 0.113 0.5
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Trypanosoma cruzi ribonuclease H1, putative 0.007 0.2522 1
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Brugia malayi Protein kinase domain containing protein 0.0035 0.1189 0.1306
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0063 0.2247 0.8908
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Echinococcus granulosus tyrosine protein kinase Lyn 0.0006 0.0099 0.0391
Echinococcus granulosus tyrosine protein kinase Src64B 0.0006 0.0099 0.0391
Schistosoma mansoni adapter molecule crk 0.0005 0.0051 0.0052
Loa Loa (eye worm) hypothetical protein 0.0034 0.113 0.1238
Trypanosoma brucei ingi protein (ORF1) 0.0076 0.2749 0.2728
Schistosoma mansoni tyrosine kinase 0.0063 0.2247 0.2277
Brugia malayi Pre-SET motif family protein 0.0034 0.113 0.1238
Schistosoma mansoni growth factor receptor-bound protein 0.0005 0.0051 0.0052
Echinococcus multilocularis epidermal growth factor receptor 0.0029 0.0956 0.3792
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Brugia malayi reverse transcriptase 0.0006 0.0078 0.0031
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.113 0.4481
Schistosoma mansoni tyrosine kinase 0.0028 0.0909 0.0921
Schistosoma mansoni tyrosine kinase 0.0028 0.0909 0.0921
Trichomonas vaginalis set domain proteins, putative 0.0267 1 1
Trypanosoma brucei RNA helicase, putative 0.0263 0.9868 1
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Onchocerca volvulus 0.0034 0.113 0.106
Schistosoma mansoni hypothetical protein 0.0006 0.0078 0.0079
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0076 0.2749 0.2728
Brugia malayi Pre-SET motif family protein 0.0234 0.8768 1
Schistosoma mansoni tyrosine kinase 0.0029 0.0956 0.0969
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Echinococcus multilocularis c src tyrosine kinase 0.0006 0.0099 0.0391
Echinococcus multilocularis epidermal growth factor receptor 0.0029 0.0956 0.3792
Echinococcus granulosus RNA directed DNA polymerase 0.0006 0.0078 0.031
Schistosoma mansoni scy1(yeast) protein kinase-like 0.0006 0.0078 0.0079
Trichomonas vaginalis ribonuclease H1, putative 0.007 0.2522 0.2464
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Brugia malayi SRC-1 0.0006 0.0099 0.0055
Brugia malayi reverse transcriptase 0.0006 0.0078 0.0031
Schistosoma mansoni hypothetical protein 0.0006 0.0078 0.0079
Echinococcus granulosus NCK adaptor protein 0.0005 0.0051 0.0203
Echinococcus multilocularis 0.0008 0.0161 0.0636
Entamoeba histolytica hypothetical protein 0.004 0.1393 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1393 0.5521
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0006 0.0099 0.0391
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0006 0.0099 0.0391
Schistosoma mansoni tyrosine kinase 0.0029 0.0956 0.0969
Schistosoma mansoni hypothetical protein 0.0263 0.9868 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0006 0.0099 0.0391
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Trypanosoma cruzi ribonuclease H1, putative 0.007 0.2522 1
Schistosoma mansoni phosphoglucomutase 0.007 0.2522 0.2556
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Echinococcus granulosus insulin receptor 0.0063 0.2247 0.8908
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.113 0.1145
Echinococcus granulosus tyrosine protein kinase Fyn 0.0006 0.0099 0.0391
Schistosoma mansoni tyrosine kinase 0.0006 0.0099 0.01
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.8768 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0006 0.0099 0.0391
Echinococcus multilocularis insulin receptor 0.0063 0.2247 0.8908
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1393 0.5521
Loa Loa (eye worm) TK/INSR protein kinase 0.0063 0.2247 0.2519
Brugia malayi hypothetical protein 0.004 0.1393 0.1539
Mycobacterium tuberculosis Possible maturase 0.0006 0.0078 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.113 0.1145
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0063 0.2247 0.8908
Echinococcus multilocularis NCK adaptor protein 0.0005 0.0051 0.0203
Echinococcus multilocularis tyrosine protein kinase Abl 0.0006 0.0099 0.0391
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Echinococcus granulosus c src tyrosine kinase 0.0006 0.0099 0.0391
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0006 0.0078 0.031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.113 0.1145
Echinococcus multilocularis RNA directed DNA polymerase 0.0006 0.0078 0.031
Brugia malayi Zinc knuckle family protein 0.0006 0.0078 0.0031
Schistosoma mansoni tyrosine kinase 0.0006 0.0099 0.01
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Brugia malayi hypothetical protein 0.0006 0.0078 0.0031
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0006 0.0078 0.031
Echinococcus granulosus tyrosine protein kinase Fyn 0.0006 0.0099 0.0391
Brugia malayi RNase H family protein 0.007 0.2522 0.2835
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0006 0.0099 0.0391
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Echinococcus multilocularis ribonuclease H1 0.007 0.2522 1
Schistosoma mansoni tyrosine kinase 0.0028 0.0909 0.0921
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0006 0.0099 0.0391
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Brugia malayi Protein kinase domain containing protein 0.0063 0.2247 0.2519
Loa Loa (eye worm) SRC-1 0.0006 0.0099 0.0055
Schistosoma mansoni protein kinase 0.0006 0.0078 0.0079
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0006 0.0099 0.0391
Treponema pallidum ribonuclease H (rnhA) 0.007 0.2522 0.5
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0006 0.0099 0.0391
Schistosoma mansoni tyrosine kinase 0.0063 0.2247 0.2277
Onchocerca volvulus Ribonuclease H1 homolog 0.007 0.2522 0.2464
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0029 0.0956 0.3792
Entamoeba histolytica hypothetical protein 0.004 0.1393 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0006 0.0099 0.0391
Schistosoma mansoni phosphoglucomutase 0.007 0.2522 0.2556
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.113 0.4481
Echinococcus granulosus tyrosine protein kinase Src42A 0.0006 0.0099 0.0391
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.113 0.4481
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0006 0.0099 0.01
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.0006 0.0078 0.031
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.0006 0.0078 0.031
Trypanosoma brucei ribonuclease H1 0.007 0.2522 0.2497
Schistosoma mansoni serine/threonine protein kinase 0.0006 0.0078 0.0079
Entamoeba histolytica hypothetical protein 0.004 0.1393 0.5
Brugia malayi Zinc knuckle family protein 0.0006 0.0078 0.0031
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1393 0.1411
Brugia malayi reverse transcriptase 0.0006 0.0078 0.0031
Schistosoma mansoni phosphoglucomutase 0.007 0.2522 0.2556
Echinococcus granulosus epidermal growth factor receptor 0.0029 0.0956 0.3792
Echinococcus granulosus tyrosine protein kinase Fyn 0.0006 0.0099 0.0391
Leishmania major ribonuclease H1, putative 0.007 0.2522 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.1083 0.4294
Schistosoma mansoni growth factor receptor-bound protein 0.0005 0.0051 0.0052
Loa Loa (eye worm) TK/EGFR protein kinase 0.0029 0.0956 0.1039
Brugia malayi Furin-like cysteine rich region family protein 0.0029 0.0956 0.1039
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.113 0.1145
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Brugia malayi hypothetical protein 0.0006 0.0078 0.0031
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.2749 0.2728
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0006 0.0078 0.031
Echinococcus granulosus KRAB A domain containing protein 0.0006 0.0078 0.031
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0006 0.0099 0.0391
Loa Loa (eye worm) hypothetical protein 0.0034 0.1142 0.1251
Echinococcus granulosus ribonuclease H1 0.007 0.2522 1
Schistosoma mansoni tyrosine kinase 0.0006 0.0099 0.01
Trypanosoma brucei unspecified product 0.0076 0.2749 0.2728
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0006 0.0099 0.0391
Brugia malayi Tyrosine-protein kinase abl-1 0.0006 0.0099 0.0055
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0005 0.0051 0.0052
Brugia malayi hypothetical protein 0.0006 0.0078 0.0031
Schistosoma mansoni hypothetical protein 0.004 0.1393 0.1411
Schistosoma mansoni tyrosine kinase 0.0029 0.0956 0.0969
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0006 0.0099 0.0391
Entamoeba histolytica hypothetical protein 0.004 0.1393 0.5
Brugia malayi Pao retrotransposon peptidase family protein 0.0006 0.0078 0.0031
Giardia lamblia Ribonuclease H 0.007 0.2522 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 50 uM In vitro inhibition of [3H]-GABA uptake in rat Hippocampal slices. ChEMBL. 1433224

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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