Detailed information for compound 272523

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.579 | Formula: C28H34N2O6
  • H donors: 3 H acceptors: 5 LogP: 1.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CC(=C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)COC(=O)C1CCCCCC1.OC(=O)/C=C\C(=O)O
  • InChi: 1S/C24H30N2O2.C4H4O4/c1-26-14-16(15-28-24(27)17-7-4-2-3-5-8-17)11-20-19-9-6-10-21-23(19)18(13-25-21)12-22(20)26;5-3(6)1-2-4(7)8/h6,9-11,13,17,20,22,25H,2-5,7-8,12,14-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t20-,22-;/m1./s1
  • InChiKey: JPQYCTZIZPZIIE-IQVRMLRVSA-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 Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 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 g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 462 aa 21.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2a (5-HT2a) receptor   471 aa 422 aa 27.5 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 416 aa 19.2 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 417 aa 20.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 2a (5-HT2a) receptor   471 aa 408 aa 21.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0061 0.277 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0021 0.0516 0.0091
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0111 0.5636 0.5809
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0183 0.9701 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0061 0.277 0.2445
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0183 0.9701 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0061 0.277 0.2445
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0037 0.1444 0.1489
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0072 0.3395 0.5
Echinococcus granulosus 6 phosphofructokinase 0.0072 0.3395 0.35
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0033 0.1185 0.2549
Schistosoma mansoni 6-phosphofructokinase 0.0072 0.3395 0.35
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.1343 0.1384
Brugia malayi phosphofructokinase 0.0072 0.3395 0.35
Schistosoma mansoni hypothetical protein 0.0026 0.0776 0.08
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.1343 0.1384
Echinococcus multilocularis voltage dependent calcium channel 0.0183 0.9701 1
Brugia malayi latrophilin 2 splice variant baaae 0.0026 0.0776 0.08
Echinococcus multilocularis voltage dependent calcium channel 0.0183 0.9701 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.1343 0.1384
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0183 0.9701 1
Trichomonas vaginalis phosphofructokinase, putative 0.0072 0.3395 1
Brugia malayi Probable ClpP-like protease 0.0061 0.277 0.2855
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0072 0.3395 0.3099
Giardia lamblia Histone acetyltransferase GCN5 0.003 0.1031 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0188 1 1
Echinococcus multilocularis 6 phosphofructokinase 0.0072 0.3395 0.35
Loa Loa (eye worm) hypothetical protein 0.0026 0.0776 0.08
Trichomonas vaginalis phosphofructokinase, putative 0.0072 0.3395 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0072 0.3395 0.2151
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.1343 0.1384
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0188 1 1
Entamoeba histolytica acetyltransferase, GNAT family 0.003 0.1031 0.2028
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0111 0.5636 0.5809
Loa Loa (eye worm) 6-phosphofructokinase 0.0072 0.3395 0.35
Entamoeba histolytica phosphofructokinase, putative 0.0072 0.3395 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0033 0.1185 0.1222
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0061 0.277 0.2855
Brugia malayi Calcitonin receptor-like protein seb-1 0.0037 0.1444 0.1489
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0036 0.1343 0.1384
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0061 0.277 0.2376
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0188 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0183 0.9701 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0061 0.277 0.2855
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0188 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0072 0.3395 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0183 0.9701 1
Brugia malayi 6-phosphofructokinase 0.0072 0.3395 0.35
Schistosoma mansoni voltage-gated cation channel 0.0183 0.9701 1
Loa Loa (eye worm) calcium channel 0.0183 0.9701 1
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0183 0.9701 1
Toxoplasma gondii hypothetical protein 0.0021 0.0516 0.037
Echinococcus granulosus histone acetyltransferase KAT2B 0.0108 0.5459 0.5627
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0037 0.1444 0.1489
Entamoeba histolytica phosphofructokinase, putative 0.0072 0.3395 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0036 0.1343 0.1384
Entamoeba histolytica phosphofructokinase, putative 0.0072 0.3395 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0061 0.277 1
Plasmodium falciparum histone acetyltransferase GCN5 0.003 0.1031 0.0629
Loa Loa (eye worm) hypothetical protein 0.0183 0.9701 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0021 0.0516 0.0091
Trichomonas vaginalis bromodomain-containing protein, putative 0.0033 0.1185 0.2549
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0033 0.1185 0.3231
Loa Loa (eye worm) phosphofructokinase 0.0072 0.3395 0.35
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.1343 0.1384
Schistosoma mansoni peptidase Clp (S14 family) 0.0061 0.277 0.2855
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0072 0.3395 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.1343 0.1384
Brugia malayi 6-phosphofructokinase 0.0072 0.3395 0.35
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0183 0.9701 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0183 0.9701 1
Schistosoma mansoni 6-phosphofructokinase 0.0072 0.3395 0.35
Brugia malayi acetyltransferase, GNAT family protein 0.0111 0.5636 0.5809
Loa Loa (eye worm) hypothetical protein 0.0037 0.1444 0.1489
Echinococcus multilocularis peptidase Clp (S14 family) 0.004 0.1585 0.1634
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0183 0.9701 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.1343 0.1384
Loa Loa (eye worm) acetyltransferase 0.0111 0.5636 0.5809
Leishmania major ATP-dependent phosphofructokinase 0.0072 0.3395 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0072 0.3395 0.35
Mycobacterium ulcerans 6-phosphofructokinase 0.0072 0.3395 0.0865
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0061 0.277 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.004 0.1585 0.1127
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0033 0.1185 0.3231
Treponema pallidum hypothetical protein 0.0188 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0072 0.3395 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0061 0.277 0.2445
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0033 0.1185 0.079
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0183 0.9701 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.277 0.2855
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0021 0.0516 0.0091
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0072 0.3395 0.3036
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0061 0.277 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0061 0.277 1
Echinococcus granulosus voltage dependent calcium channel 0.0183 0.9701 1
Echinococcus granulosus peptidase Clp S14 family 0.004 0.1585 0.1634

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 5.05 Ability to block alpha-1 adrenergic receptor-mediated contractions of rat aorta. ChEMBL. 10052973
Kd (functional) = 7.97 Blocking 5-HT2A receptor-mediated contractions of rat tail artery ChEMBL. 10052973
pA2 (functional) = 5.05 Ability to block alpha-1 adrenergic receptor-mediated contractions of rat aorta. ChEMBL. 10052973
pA2 (functional) = 7.97 Blocking 5-HT2A receptor-mediated contractions of rat tail artery ChEMBL. 10052973
Specificity (functional) = 832 Specificity towards 5-HT2A receptor to that of alpha-1 adrenoceptor. ChEMBL. 10052973

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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