Detailed information for compound 1037612

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 560.038 | Formula: C28H34ClN3O7
  • H donors: 1 H acceptors: 4 LogP: 4.79 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO/C(=C/1\C(=NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN(C(COc1ccccc1)C)C)C)C)/O.Cl
  • InChi: 1S/C28H33N3O7.ClH/c1-18(17-38-23-12-7-6-8-13-23)30(4)14-15-37-28(33)25-20(3)29-19(2)24(27(32)36-5)26(25)21-10-9-11-22(16-21)31(34)35;/h6-13,16,18,26,32H,14-15,17H2,1-5H3;1H/b27-24+;
  • InChiKey: NEXDSNPQFSLNTA-KYYAMWDPSA-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
Homo sapiens adrenoceptor alpha 2A References
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2C Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-2 Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 2B 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
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
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 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.2103 0.2103
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0249 0.9528 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Schistosoma mansoni hypothetical protein 0.0069 0.1926 0.2021
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1115 0.1306
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0295 0.0074
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0703 0.0703
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Schistosoma mansoni single-minded 0.0049 0.1093 0.0989
Onchocerca volvulus 0.0238 0.9092 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.067 0.067
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.067 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.0438 0.0438
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1479 0.1479
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1115 0.1115
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.067 1
Schistosoma mansoni jun-related protein 0.0069 0.1926 0.2021
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.787 0.787
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0253 0.9716 0.9716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1115 0.1015
Brugia malayi beta-lactamase family protein 0.0039 0.067 0.067
Mycobacterium leprae Probable lipase LipE 0.0039 0.067 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.067 0.0465
Echinococcus granulosus jun protein 0.0085 0.2595 0.3709
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1115 0.1015
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0085 0.2595 0.3709
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1115 0.1015
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Brugia malayi Fli-1 protein 0.0221 0.8368 0.8368
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.067 0.0667
Loa Loa (eye worm) hypothetical protein 0.0062 0.1657 0.1657
Trichomonas vaginalis set domain proteins, putative 0.0238 0.9092 0.9026
Brugia malayi Ets-domain containing protein 0.0073 0.2103 0.2103
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1115 0.137
Loa Loa (eye worm) hypothetical protein 0.003 0.0295 0.0295
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1479 0.1479
Brugia malayi beta-lactamase 0.0039 0.067 0.067
Mycobacterium ulcerans hypothetical protein 0.0039 0.067 1
Onchocerca volvulus 0.0066 0.1828 0.1743
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Brugia malayi beta-lactamase family protein 0.0039 0.067 0.067
Echinococcus granulosus geminin 0.0179 0.6574 1
Brugia malayi PAS domain containing protein 0.0049 0.1093 0.1093
Brugia malayi follicle stimulating hormone receptor 0.0253 0.9716 0.9716
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6614 0.6371
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Mycobacterium leprae conserved hypothetical protein 0.0039 0.067 0.5
Brugia malayi Pre-SET motif family protein 0.0209 0.787 0.787
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1115 0.1306
Echinococcus granulosus single minded 2 0.0036 0.0556 0.0487
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.2103 0.288
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.1093 0.0989
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.067 0.0598
Echinococcus multilocularis jun protein 0.0085 0.2595 0.3663
Brugia malayi Cytochrome P450 family protein 0.0033 0.0438 0.0438
Loa Loa (eye worm) hypothetical protein 0.0164 0.5961 0.5961
Mycobacterium ulcerans lipase LipD 0.0039 0.067 1
Schistosoma mansoni gabp alpha 0.0073 0.2103 0.224
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1115 0.137
Brugia malayi hypothetical protein 0.0066 0.1828 0.1828
Onchocerca volvulus 0.0039 0.067 0.0427
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0556 0.0556
Onchocerca volvulus 0.0036 0.0556 0.0297
Loa Loa (eye worm) beta-lactamase 0.0039 0.067 0.067
Loa Loa (eye worm) fli-1 protein 0.0221 0.8368 0.8368
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.067 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Toxoplasma gondii ABC1 family protein 0.0039 0.067 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.067 0.0465
Brugia malayi Ets-domain containing protein 0.0073 0.2103 0.2103
Loa Loa (eye worm) hypothetical protein 0.004 0.0703 0.0703
Brugia malayi hypoxia-induced factor 1 0.0152 0.5424 0.5424
Leishmania major hypothetical protein, conserved 0.0039 0.067 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1479 0.1479
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.067 1
Onchocerca volvulus Glucosylceramidase homolog 0.0171 0.6226 0.6743
Brugia malayi bZIP transcription factor family protein 0.0085 0.2595 0.2595
Loa Loa (eye worm) hypoxia-induced factor 1 0.0152 0.5424 0.5424
Loa Loa (eye worm) hypothetical protein 0.0082 0.2497 0.2497
Schistosoma mansoni hypothetical protein 0.0179 0.6574 0.7778
Echinococcus multilocularis geminin 0.0179 0.6574 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1479 0.1479
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0556 0.0416
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.067 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Schistosoma mansoni hypothetical protein 0.004 0.0703 0.0506
Schistosoma mansoni ets-related 0.0221 0.8368 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.026 1 1
Mycobacterium ulcerans beta-lactamase 0.0039 0.067 1
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.2103 0.2933
Brugia malayi Pre-SET motif family protein 0.003 0.0295 0.0295
Brugia malayi hypothetical protein 0.0164 0.5961 0.5961
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1115 0.1115
Schistosoma mansoni hypothetical protein 0.0179 0.6574 0.7778
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0085 0.2595 0.3663
Plasmodium vivax hypothetical protein, conserved 0.0039 0.067 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.067 0.067
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6614 0.6371
Onchocerca volvulus 0.0039 0.067 0.0427
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0556 0.83
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Onchocerca volvulus 0.0039 0.067 0.0427

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00000038 M Alpha1-adrenolytic activity was assessed from the ability to inhibit [3H]-prazosin binding to rat cerebral cortex preparation ChEMBL. 2542561
IC50 (binding) = 0.00000048 M Ability to inhibit [3H]-yohimbine binding to alpha-2 adrenergic receptor of rat cerebral cortex preparation ChEMBL. 2542561
IC50 (binding) = 0.00007 M Alpha1-adrenolytic activity was assessed in vitro from the ability to inhibit clonidine binding to rat aorta preparation ChEMBL. 2542561
Kd (binding) = 6.7 In vitroability to inhibit norepinephrine binding to alpha-2 adrenergic receptor of guinea pig vas deferens ChEMBL. 2542561

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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