Detailed information for compound 940608

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.845 | Formula: C20H21ClN2O3
  • H donors: 0 H acceptors: 1 LogP: 4.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)Cn1ccnc1CC1COc2c(O1)cccc2.Cl
  • InChi: 1S/C20H20N2O3.ClH/c1-23-16-6-4-5-15(11-16)13-22-10-9-21-20(22)12-17-14-24-18-7-2-3-8-19(18)25-17;/h2-11,17H,12-14H2,1H3;1H
  • InChiKey: QQKRTRAIIKREGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major Bem46-like serine peptidase,Serine peptidase, Clan SC, Family S09X 0.0052 0.0105 0.0049
Brugia malayi Amidase family protein 0.0131 0.0308 0.1112
Schistosoma mansoni peptidase 0.0052 0.0105 0.0378
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0883 0.2245 1
Trypanosoma cruzi Serine peptidase, Clan SC, Family S09X, putative 0.0052 0.0105 0.0049
Mycobacterium ulcerans lysophospholipase 0.0883 0.2245 0.2171
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0079 0.0284
Brugia malayi hydrolase, alpha/beta fold family protein 0.0048 0.0094 0.0339
Mycobacterium ulcerans amidase 0.0131 0.0308 0.0216
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0042 0.0079 0.0284
Loa Loa (eye worm) hypothetical protein 0.0052 0.0105 0.0378
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0052 0.0105 0.0216
Onchocerca volvulus Putative protein phosphatase methylesterase 1 0.0048 0.0094 1
Echinococcus granulosus monoacylglycerol lipase abhd12 0.0052 0.0105 0.0378
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Trypanosoma cruzi serine peptidase, putative 0.0052 0.0105 0.0049
Loa Loa (eye worm) TK protein kinase 0.0034 0.0057 0.0207
Echinococcus multilocularis protein phosphatase methylesterase 1 0.0048 0.0094 0.0339
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Echinococcus granulosus tyrosine protein kinase Src64B 0.0042 0.0079 0.0284
Schistosoma mansoni tyrosine kinase 0.0042 0.0079 0.0284
Mycobacterium ulcerans peptide amidase, GatA 0.0131 0.0308 0.0216
Toxoplasma gondii hypothetical protein 0.0052 0.0105 1
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0052 0.0105 0.0049
Brugia malayi SRC-1 0.0042 0.0079 0.0284
Mycobacterium ulcerans hypothetical protein 0.0052 0.0105 0.0011
Echinococcus granulosus maspardin 0.0048 0.0094 0.0339
Entamoeba histolytica ;Alias 0.0052 0.0105 0.0216
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0131 0.0308 1
Echinococcus multilocularis abhydrolase domain containing protein 13 0.0048 0.0094 0.0339
Loa Loa (eye worm) protein phosphatase methylesterase 1 0.0048 0.0094 0.0339
Mycobacterium ulcerans amidase 0.0131 0.0308 0.0216
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0052 0.0105 0.0049
Onchocerca volvulus 0.0048 0.0094 1
Trypanosoma cruzi serine peptidase, putative 0.0052 0.0105 0.0049
Loa Loa (eye worm) amidase 0.0131 0.0308 0.1112
Loa Loa (eye worm) hypothetical protein 0.0052 0.0105 0.0378
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0131 0.0308 0.094
Trichomonas vaginalis conserved hypothetical protein 0.0883 0.2245 1
Brugia malayi Protein C20orf22 0.0052 0.0105 0.0378
Brugia malayi MGC83647 protein 0.0052 0.0105 0.0378
Echinococcus granulosus fatty acid amide hydrolase 1 0.1086 0.2767 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0131 0.0308 1
Echinococcus granulosus tyrosine kinase 0.0038 0.0068 0.0246
Echinococcus granulosus protein phosphatase methylesterase 1 0.0048 0.0094 0.0339
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0052 0.0105 0.0378
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0883 0.2245 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0038 0.0068 0.0246
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0079 0.0284
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Mycobacterium ulcerans amidase 0.0131 0.0308 0.0216
Leishmania major hypothetical protein, conserved 0.0052 0.0105 0.0049
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Brugia malayi CCG1-interacting factor B 0.0048 0.0094 0.0339
Mycobacterium ulcerans hypothetical protein 0.0052 0.0105 0.0011
Onchocerca volvulus Alpha\/beta hydrolase2 homolog 0.0048 0.0094 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0131 0.0308 0.1112
Trypanosoma brucei Serine peptidase, Clan SC, Family S09X 0.0052 0.0105 0.0049
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0131 0.0308 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Trypanosoma brucei monoglyceride lipase, putative 0.0883 0.2245 1
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0052 0.0105 0.0049
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0042 0.0079 0.0284
Schistosoma mansoni protein phosphatase methylesterase 1 (S33 family) 0.0048 0.0094 0.0339
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0052 0.0105 0.0049
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 0.0065 0.0235
Mycobacterium tuberculosis Possible lysophospholipase 0.0931 0.2368 0.2296
Toxoplasma gondii protein c14orf29, putative 0.0052 0.0105 1
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0052 0.0105 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0042 0.0079 0.0284
Echinococcus multilocularis abhydrolase domain containing 3 0.0052 0.0105 0.0378
Entamoeba histolytica hypothetical protein 0.0052 0.0105 0.0216
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0038 0.0068 0.0246
Echinococcus multilocularis tyrosine protein kinase Blk 0.0038 0.0068 0.0246
Echinococcus granulosus abhydrolase domain containing protein 8 0.0048 0.0094 0.0339
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0131 0.0308 0.0216
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0052 0.0105 0.0049
Onchocerca volvulus Valacyclovir hydrolase homolog 0.0048 0.0094 1
Brugia malayi protein-tyrosine kinase 0.0038 0.0068 0.0246
Loa Loa (eye worm) TK protein kinase 0.0038 0.0068 0.0246
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0052 0.0105 0.0049
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0052 0.0105 0.0049
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Plasmodium vivax PST-A protein 0.0883 0.2245 1
Brugia malayi putative amidase 0.0131 0.0308 0.1112
Plasmodium falciparum esterase, putative 0.0883 0.2245 1
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0052 0.0105 0.0049
Entamoeba histolytica hypothetical protein 0.0052 0.0105 0.0216
Trypanosoma cruzi monoglyceride lipase, putative 0.0883 0.2245 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0883 0.2245 1
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0052 0.0105 0.0049
Echinococcus granulosus abhydrolase domain containing 3 0.0052 0.0105 0.0378
Toxoplasma gondii hypothetical protein 0.0052 0.0105 1
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0052 0.0105 0.0378
Toxoplasma gondii esterase/lipase/thioesterase domain-containing protein 0.0052 0.0105 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.1086 0.2767 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0883 0.2245 1
Loa Loa (eye worm) SRC-1 0.0042 0.0079 0.0284
Loa Loa (eye worm) hypothetical protein 0.1086 0.2767 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1086 0.2767 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0079 0.0284
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0131 0.0308 0.0216
Brugia malayi amidase 0.1086 0.2767 1
Toxoplasma gondii peptidase S15, putative 0.0052 0.0105 1
Brugia malayi protein phosphatase methylesterase 1 0.0048 0.0094 0.0339
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0079 0.0284
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0131 0.0308 0.0216
Plasmodium falciparum lysophospholipase, putative 0.0883 0.2245 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0042 0.0079 0.0284
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Schistosoma mansoni fatty-acid amide hydrolase 0.1086 0.2767 1
Trypanosoma brucei monoglyceride lipase, putative 0.0883 0.2245 1
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0131 0.0308 0.0216
Mycobacterium ulcerans hydrolase 0.0052 0.0105 0.0011
Mycobacterium ulcerans amidase 0.0131 0.0308 0.0216
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0131 0.0308 0.1112
Schistosoma mansoni fatty-acid amide hydrolase 0.0131 0.0308 0.1112
Schistosoma mansoni amidase 0.1086 0.2767 1
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Echinococcus granulosus tyrosine protein kinase HCK 0.0034 0.0057 0.0207
Brugia malayi MGC79044 protein 0.0052 0.0105 0.0378
Trypanosoma cruzi amidase, putative 0.0131 0.0308 0.0994
Echinococcus multilocularis abhydrolase domain containing protein 8 0.0048 0.0094 0.0339
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0931 0.2368 1
Plasmodium falciparum lysophospholipase, putative 0.0883 0.2245 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0042 0.0079 0.0284
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0883 0.2245 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0105 0.0378
Schistosoma mansoni tyrosine kinase 0.0042 0.0079 0.0284
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0883 0.2245 1
Loa Loa (eye worm) amidase 0.0131 0.0308 0.1112
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0052 0.0105 0.0049
Toxoplasma gondii hypothetical protein 0.0052 0.0105 1
Toxoplasma gondii hypothetical protein 0.0052 0.0105 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0042 0.0079 0.0284
Echinococcus granulosus Phospholipase carboxylesterase 0.0052 0.0105 0.0378
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.0065 0.0235
Leishmania major hypothetical protein, conserved 0.0131 0.0308 0.0994
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0042 0.0079 0.0284
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0042 0.0079 0.0284
Mycobacterium ulcerans hypothetical protein 0.0883 0.2245 0.2171
Loa Loa (eye worm) hypothetical protein 0.0052 0.0105 0.0378
Leishmania major hypothetical protein, conserved 0.0052 0.0105 0.0049
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0131 0.0308 0.095
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0131 0.0308 0.0216
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0131 0.0308 0.094
Trypanosoma cruzi amidase, putative 0.0131 0.0308 0.0994
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0052 0.0105 1
Echinococcus granulosus abhydrolase domain containing protein 13 0.0052 0.0105 0.0378
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1086 0.2767 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0042 0.0079 0.0284
Echinococcus multilocularis maspardin 0.0048 0.0094 0.0339
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0038 0.0068 0.0246
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0131 0.0308 0.0994
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0042 0.0079 0.0284
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.3895 1 1
Mycobacterium ulcerans amidase 0.0131 0.0308 0.0216
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0052 0.0105 0.0049
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0131 0.0308 0.1112
Onchocerca volvulus 0.0048 0.0094 1
Leishmania major monoglyceride lipase, putative 0.0883 0.2245 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0883 0.2245 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0131 0.0308 0.0216
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0883 0.2245 1
Brugia malayi Amidase family protein 0.0131 0.0308 0.1112
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0052 0.0105 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0131 0.0308 0.1112
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0042 0.0079 0.0284
Loa Loa (eye worm) CCG1-interacting factor B 0.0048 0.0094 0.0339
Trichomonas vaginalis conserved hypothetical protein 0.0883 0.2245 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0131 0.0308 0.1112
Mycobacterium tuberculosis Conserved hypothetical protein 0.0052 0.0105 0.0011
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0105 0.0049
Echinococcus multilocularis tyrosine protein kinase HCK 0.0034 0.0057 0.0207
Trypanosoma cruzi hydrolase, alpha/beta fold family, putative 0.0052 0.0105 0.0049
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0052 0.0105 0.0049
Plasmodium falciparum lysophospholipase, putative 0.0883 0.2245 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.0038 0.0068 0.0246
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0052 0.0105 0.0049
Toxoplasma gondii phospholipase 0.0052 0.0105 1
Echinococcus multilocularis Phospholipase carboxylesterase 0.0052 0.0105 0.0378
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0131 0.0308 0.095
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0052 0.0105 0.0049
Loa Loa (eye worm) hypothetical protein 0.0052 0.0105 0.0378
Echinococcus multilocularis monoacylglycerol lipase abhd12 0.0052 0.0105 0.0378
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0079 0.0284
Toxoplasma gondii phospholipase/carboxylesterase 0.0052 0.0105 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 5 Agonistic activity against Alpha-1 adrenergic receptor in the epidermal portion of the rat vas deferens ChEMBL. 6124635
Kd (functional) = 6.58 Antagonistic activity against Alpha-2 adrenergic receptor in the prostatic portion of the rat vas deferens ChEMBL. 6124635

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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