Detailed information for compound 172373

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 237.295 | Formula: C13H19NO3
  • H donors: 3 H acceptors: 2 LogP: 1.3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NCC1OCCc2c1ccc(c2O)O)C
  • InChi: 1S/C13H19NO3/c1-8(2)14-7-12-9-3-4-11(15)13(16)10(9)5-6-17-12/h3-4,8,12,14-16H,5-7H2,1-2H3
  • InChiKey: MQBIFSRHBOTBBZ-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
Bos taurus Beta-2 adrenergic receptor 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
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Beta-2 adrenergic receptor   418 aa 362 aa 22.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   418 aa 407 aa 26.0 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Echinococcus granulosus orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 367 aa 23.2 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   418 aa 411 aa 24.3 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 337 aa 20.2 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   418 aa 360 aa 24.4 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 373 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Beta-2 adrenergic receptor   418 aa 364 aa 32.7 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 352 aa 28.1 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   418 aa 376 aa 35.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   418 aa 345 aa 34.2 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Beta-2 adrenergic receptor   418 aa 366 aa 32.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0332 0.0125
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0332 0.0332
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0457 0.0457
Onchocerca volvulus 0.0577 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0332 0.0125
Brugia malayi Pre-SET motif family protein 0.0241 0.4093 0.4093
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.021 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0457 0.0457
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0577 1 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0577 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0332 0.5
Schistosoma mansoni hypothetical protein 0.0577 1 1
Brugia malayi Trypsin family protein 0.0577 1 1
Brugia malayi Trypsin family protein 0.0577 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0577 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0457 0.0457
Brugia malayi Pre-SET motif family protein 0.0035 0.0457 0.0457
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0577 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0577 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0457 0.0457
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0332 0.0125
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0332 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Loa Loa (eye worm) trypsin family protein 0.0577 1 1
Brugia malayi hypothetical protein 0.0577 1 1
Brugia malayi Trypsin-like protease protein 5 0.0577 1 1
Loa Loa (eye worm) hypothetical protein 0.0577 1 1
Echinococcus multilocularis enteropeptidase 0.0577 1 1
Onchocerca volvulus 0.0577 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0577 1 1
Onchocerca volvulus 0.0577 1 1
Echinococcus multilocularis transmembrane protease serine 3 0.0577 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0332 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0332 0.0332
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0332 0.0125
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0457 0.0457
Plasmodium vivax SET domain protein, putative 0.0035 0.0457 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0332 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.021 0.021
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.021 0.5
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0577 1 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0332 0.0332
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.021 0.139
Loa Loa (eye worm) hypothetical protein 0.0021 0.021 0.021
Echinococcus multilocularis Mastin 0.0577 1 1
Onchocerca volvulus 0.0577 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0332 0.0332
Onchocerca volvulus 0.0027 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0577 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0332 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Schistosoma mansoni hypothetical protein 0.0577 1 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0577 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0457 0.0457
Echinococcus granulosus transmembrane protease serine 3 0.0577 1 1
Onchocerca volvulus 0.0274 0.468 0.468
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Onchocerca volvulus 0.0577 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.021 0.021
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0332 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0332 0.0332
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0577 1 1
Trichomonas vaginalis set domain proteins, putative 0.0274 0.468 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0332 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0332 0.0125
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0332 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0332 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0332 0.0125
Loa Loa (eye worm) hypothetical protein 0.0577 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0435 0.0435
Loa Loa (eye worm) hypothetical protein 0.0027 0.0332 0.0332
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0457 0.5
Mycobacterium ulcerans hypothetical protein 0.0577 1 1
Loa Loa (eye worm) hypothetical protein 0.0577 1 1
Onchocerca volvulus 0.0035 0.0457 0.0457
Echinococcus multilocularis glycoprotein Antigen 5 0.0577 1 1
Onchocerca volvulus 0.0577 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0332 0.0125
Echinococcus granulosus Mastin 0.0577 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0577 1 1
Loa Loa (eye worm) hypothetical protein 0.0577 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.021 0.021
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0577 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.021 0.021
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0577 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0457 0.0457
Loa Loa (eye worm) hypothetical protein 0.0577 1 1
Mycobacterium ulcerans hypothetical protein 0.0027 0.0332 0.0125
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0332 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0577 1 1
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0577 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0577 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0577 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0457 0.0457
Brugia malayi Trypsin family protein 0.0577 1 1
Echinococcus granulosus enteropeptidase 0.0577 1 1

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) < 3.5 -log IC50 value against alpha-1 receptor in rat vas deferens ChEMBL. 8230093
-Log IC50 (binding) < 3.5 Inhibitory activity of the compound against beta-1 adrenergic receptor in guinea pig atria is determined ChEMBL. 8230093
IA (binding) = 1 Intrinsic activity against alpha-2 receptor in isolated guinea pig ileum ChEMBL. 8230093
IA (binding) = 1 Intrinsic activity against alpha-2 receptor in isolated guinea pig ileum ChEMBL. 8230093
IC50 (binding) > 3.5 -log IC50 value against alpha-1 receptor in rat vas deferens ChEMBL. 8230093
IC50 (binding) > 3.5 Inhibitory activity of the compound against beta-1 adrenergic receptor in guinea pig atria is determined ChEMBL. 8230093
Ki (binding) = 1780 nM Tested for binding affinity against alpha-2 adrenergic receptor in rat brain using [3H]- rauwolscine as radioligand ChEMBL. 8230093
Ki (binding) = 1780 nM Tested for binding affinity against alpha-2 adrenergic receptor in rat brain using [3H]- rauwolscine as radioligand ChEMBL. 8230093
Ki (binding) = 14900 nM Tested for binding affinity against beta-2 adrenergic receptor in bovine lung using [3H]-DHA as radioligand ChEMBL. 8230093
Ki (binding) = 14900 nM Tested for binding affinity against beta-2 adrenergic receptor in bovine lung using [3H]-DHA as radioligand ChEMBL. 8230093
Ki (binding) = 21500 nM Tested for binding affinity against alpha-1 adrenergic receptor in rat brain using [3H]-Prazosin as radioligand ChEMBL. 8230093
Ki (binding) = 21500 nM Tested for binding affinity against alpha-1 adrenergic receptor in rat brain using [3H]-Prazosin as radioligand ChEMBL. 8230093
Ki (binding) = 28800 nM Tested for binding affinity against beta-1 adrenergic receptor in rat brain using [3H]-CGP- 26505 as radioligand ChEMBL. 8230093
Ki (binding) = 28800 nM Tested for binding affinity against beta-1 adrenergic receptor in rat brain using [3H]-CGP- 26505 as radioligand ChEMBL. 8230093
pD2 (binding) < 3.5 Inhibitory activity of the compound against beta-2 adrenergic receptor in guinea pig tracheal strip is determined ChEMBL. 8230093
pD2 (binding) = 5.26 Tested for alpha adrenergic activity against alpha-2 receptor from isolated guinea pig ileum ChEMBL. 8230093
pD2 (binding) < 3.5 Inhibitory activity of the compound against beta-2 adrenergic receptor in guinea pig tracheal strip is determined ChEMBL. 8230093
pD2 (binding) = 5.26 Tested for alpha adrenergic activity against alpha-2 receptor from isolated guinea pig ileum ChEMBL. 8230093

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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