Detailed information for compound 41838

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.031 | Formula: C28H33ClN3O7-
  • 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/p-1/b27-24+;
  • InChiKey: NEXDSNPQFSLNTA-KYYAMWDPSA-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
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0249 0.9528 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Onchocerca volvulus 0.0036 0.0556 0.0297
Brugia malayi beta-lactamase 0.0039 0.067 0.067
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6614 0.6371
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Mycobacterium ulcerans hypothetical protein 0.0039 0.067 1
Echinococcus multilocularis geminin 0.0179 0.6574 1
Echinococcus granulosus jun protein 0.0085 0.2595 0.3709
Brugia malayi beta-lactamase family protein 0.0039 0.067 0.067
Schistosoma mansoni hypothetical protein 0.0069 0.1926 0.2021
Brugia malayi hypothetical protein 0.0164 0.5961 0.5961
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.067 1
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0556 0.0556
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0703 0.0703
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1479 0.1479
Schistosoma mansoni jun-related protein 0.0069 0.1926 0.2021
Brugia malayi hypothetical protein 0.0066 0.1828 0.1828
Brugia malayi Pre-SET motif family protein 0.0209 0.787 0.787
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Toxoplasma gondii ABC1 family protein 0.0039 0.067 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.067 0.0465
Loa Loa (eye worm) hypothetical protein 0.0062 0.1657 0.1657
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0295 0.0074
Onchocerca volvulus 0.0066 0.1828 0.1743
Brugia malayi follicle stimulating hormone receptor 0.0253 0.9716 0.9716
Mycobacterium leprae Probable lipase LipE 0.0039 0.067 0.5
Schistosoma mansoni ets-related 0.0221 0.8368 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.787 0.787
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0556 0.83
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0253 0.9716 0.9716
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1479 0.1479
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
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 0.026 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.067 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1115 0.1015
Schistosoma mansoni hypothetical protein 0.004 0.0703 0.0506
Onchocerca volvulus Glucosylceramidase homolog 0.0171 0.6226 0.6743
Onchocerca volvulus 0.0039 0.067 0.0427
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Loa Loa (eye worm) hypoxia-induced factor 1 0.0152 0.5424 0.5424
Mycobacterium leprae conserved hypothetical protein 0.0039 0.067 0.5
Brugia malayi Ets-domain containing protein 0.0073 0.2103 0.2103
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.067 1
Echinococcus granulosus single minded 2 0.0036 0.0556 0.0487
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.2103 0.2933
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.026 1 1
Brugia malayi bZIP transcription factor family protein 0.0085 0.2595 0.2595
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Onchocerca volvulus 0.0039 0.067 0.0427
Mycobacterium ulcerans beta-lactamase 0.0039 0.067 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1115 0.1115
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0085 0.2595 0.3709
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.067 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.2103 0.2103
Plasmodium vivax hypothetical protein, conserved 0.0039 0.067 1
Mycobacterium ulcerans lipase LipD 0.0039 0.067 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1479 0.1479
Brugia malayi Cytochrome P450 family protein 0.0033 0.0438 0.0438
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.067 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.067 0.0465
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.067 0.0598
Brugia malayi beta-lactamase family protein 0.0039 0.067 0.067
Onchocerca volvulus 0.0238 0.9092 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1115 0.1015
Brugia malayi hypoxia-induced factor 1 0.0152 0.5424 0.5424
Loa Loa (eye worm) hypothetical protein 0.004 0.0703 0.0703
Loa Loa (eye worm) hypothetical protein 0.0164 0.5961 0.5961
Brugia malayi Pre-SET motif family protein 0.003 0.0295 0.0295
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.067 0.067
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
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.067 0.0667
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.1093 0.0989
Brugia malayi Fli-1 protein 0.0221 0.8368 0.8368
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1115 0.1306
Brugia malayi PAS domain containing protein 0.0049 0.1093 0.1093
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1115 0.1306
Loa Loa (eye worm) hypothetical protein 0.0039 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.0082 0.2497 0.2497
Loa Loa (eye worm) hypothetical protein 0.003 0.0295 0.0295
Onchocerca volvulus 0.0039 0.067 0.0427
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1115 0.137
Trichomonas vaginalis glucosylceramidase, putative 0.026 1 1
Echinococcus multilocularis jun protein 0.0085 0.2595 0.3663
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.0438 0.0438
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0085 0.2595 0.3663
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1115 0.1115
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
Brugia malayi Ets-domain containing protein 0.0073 0.2103 0.2103
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.6226 0.5955
Schistosoma mansoni hypothetical protein 0.0179 0.6574 0.7778
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.067 0.067
Echinococcus granulosus geminin 0.0179 0.6574 1
Schistosoma mansoni single-minded 0.0049 0.1093 0.0989
Schistosoma mansoni gabp alpha 0.0073 0.2103 0.224
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1115 0.137
Schistosoma mansoni hypothetical protein 0.0179 0.6574 0.7778
Trichomonas vaginalis set domain proteins, putative 0.0238 0.9092 0.9026
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0556 0.0416
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.2103 0.288
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.6614 0.6371

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.000000000073 M Calcium antagonistic activity was evaluated by in vitro inhibition of [3H]-nitrendipine binding on rat cerebral cortex ChEMBL. 2542561
IC50 (functional) = 0.000000013 M Calcium antagonistic activity was evaluated from the inhibition of CaCl2-induced contraction of depolarized pig coronary artery ChEMBL. 2542561
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
pA2 (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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