Detailed information for compound 1514978

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 655.312 | Formula: C40H51ClN4O2
  • H donors: 0 H acceptors: 1 LogP: 8.8 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)Cc1nn(C[C@H]2CCCN2CCCCCc2ccc(cc2)OCCCN2CCCCCC2)c(=O)c2c1cccc2
  • InChi: 1S/C40H51ClN4O2/c41-34-20-16-33(17-21-34)30-39-37-14-5-6-15-38(37)40(46)45(42-39)31-35-13-10-28-44(35)27-9-3-4-12-32-18-22-36(23-19-32)47-29-11-26-43-24-7-1-2-8-25-43/h5-6,14-23,35H,1-4,7-13,24-31H2/t35-/m1/s1
  • InChiKey: GQWSXILTLUTBAJ-PGUFJCEWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 1B Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens histamine receptor H3 Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
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
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0253 0.0418 0.0734
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.0233 0.0945
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0253 0.0418 0.1703
Echinococcus multilocularis geminin 0.0197 0.0256 0.1036
Trypanosoma cruzi DNA topoisomerase II, putative 0.0573 0.1354 0.2393
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0253 0.0418 0.1282
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0253 0.0418 0.1983
Schistosoma mansoni alpha-glucosidase 0.0163 0.0156 0.0731
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0826 0.2092 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0573 0.1354 0.2393
Brugia malayi Probable DNA topoisomerase II 0.0826 0.2092 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0253 0.0418 0.0734
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.0233 0.1101
Leishmania major DNA topoisomerase 1A 0.0253 0.0418 0.0734
Toxoplasma gondii DNA topoisomerase family protein 0.0253 0.0418 0.0734
Entamoeba histolytica DNA topoisomerase III, putative 0.0253 0.0418 0.1983
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0253 0.0418 0.1983
Trypanosoma cruzi DNA topoisomerase III, putative 0.0253 0.0418 0.0734
Toxoplasma gondii DNA topoisomerase 2, putative 0.0826 0.2092 0.3701
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0253 0.0418 0.1983
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.2043 0.5645 1
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0253 0.0418 0.0414
Trypanosoma brucei DNA topoisomerase IA, putative 0.0253 0.0418 0.0734
Onchocerca volvulus 0.0253 0.0418 0.1997
Plasmodium falciparum DNA topoisomerase 2 0.0826 0.2092 0.2089
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0826 0.2092 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.0233 0.1101
Loa Loa (eye worm) hypothetical protein 0.0573 0.1354 0.6466
Loa Loa (eye worm) DNA topoisomerase III 0.0253 0.0418 0.1983
Trypanosoma cruzi DNA topoisomerase III, putative 0.0253 0.0418 0.0734
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.0253 0.0418 0.1983
Chlamydia trachomatis DNA gyrase subunit B 0.2318 0.6447 0.6446
Plasmodium vivax DNA topoisomerase 3, putative 0.0253 0.0418 0.0414
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0826 0.2092 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0826 0.2092 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.0253 0.0418 0.0414
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0826 0.2092 1
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0253 0.0418 0.1983
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0253 0.0418 0.1983
Trichomonas vaginalis DNA topoisomerase II, putative 0.0826 0.2092 1
Schistosoma mansoni alpha-glucosidase 0.0163 0.0156 0.0731
Trypanosoma cruzi DNA topoisomerase II, putative 0.0573 0.1354 0.2393
Loa Loa (eye worm) TOPoisomerase family member 0.0826 0.2092 1
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.0233 0.1101
Brugia malayi DNA topoisomerase III 0.0253 0.0418 0.1983
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0826 0.2092 0.8587
Echinococcus granulosus geminin 0.0197 0.0256 0.1207
Chlamydia trachomatis DNA topoisomerase I 0.0253 0.0418 0.0414
Brugia malayi GRF zinc finger family protein 0.0253 0.0418 0.1983
Schistosoma mansoni hypothetical protein 0.0197 0.0256 0.1207
Trypanosoma cruzi DNA topoisomerase III, putative 0.0253 0.0418 0.0734
Giardia lamblia DNA topoisomerase III 0.0253 0.0418 0.2347
Leishmania major DNA topoisomerase III, putative 0.0253 0.0418 0.0734
Plasmodium vivax DNA topoisomerase II, putative 0.0826 0.2092 0.2089
Brugia malayi DNA topoisomerase III beta-1 0.0253 0.0418 0.1983
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.1217 0.3233 1
Leishmania major DNA topoisomerase ii 0.0573 0.1354 0.2393
Entamoeba histolytica DNA topoisomerase II, putative 0.0826 0.2092 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0573 0.1354 0.2393
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0826 0.2092 1
Schistosoma mansoni DNA topoisomerase II 0.0826 0.2092 1
Trypanosoma brucei DNA topoisomerase III, putative 0.0253 0.0418 0.0734
Schistosoma mansoni hypothetical protein 0.0197 0.0256 0.1207
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.2043 0.5645 1
Leishmania major DNA topoisomerase III, putative 0.0253 0.0418 0.0734
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0944 0.2435 1
Trypanosoma brucei DNA topoisomerase ii 0.2043 0.5645 1
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0253 0.0418 0.1983
Entamoeba histolytica DNA topoisomerase III, putative 0.0253 0.0418 0.1983
Giardia lamblia DNA topoisomerase II 0.0715 0.1768 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.2043 0.5645 1
Echinococcus multilocularis rho GTPase activating protein 20 0.0253 0.0418 0.1703
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.0233 0.0945
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0253 0.0418 0.0734
Schistosoma mansoni amine GPCR 0.0211 0.0297 0.1406
Loa Loa (eye worm) hypothetical protein 0.0573 0.1354 0.6466
Giardia lamblia DNA topoisomerase III 0.0253 0.0418 0.2347
Trypanosoma brucei DNA topoisomerase III, putative 0.0253 0.0418 0.0734
Mycobacterium ulcerans DNA topoisomerase I 0.0253 0.0418 0.0414
Treponema pallidum DNA topoisomerase I (topA) 0.0253 0.0418 0.0414
Leishmania major mitochondrial DNA topoisomerase II 0.2043 0.5645 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization at 100 nM incubated for 30 mins measured after washout followed by repeat histamine challenge at intervals of 90 and 270 mins by FLIPR assay ChEMBL. 21381763
Kd (functional) = 8.9 Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization at 100 nM after 30 mins by FLIPR assay ChEMBL. 21381763
Ki (binding) = 7.3 Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts ChEMBL. 21381763
Ki (binding) = 7.6 Binding affinity to human adrenergic alpha1A receptor expressed in rat intact fibroblasts ChEMBL. 21381763
Ki (functional) = 7.9 Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization by FLIPR assay ChEMBL. 21381763
Ki (functional) = 9.4 Antagonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine-induced GTP-gammaS binding ChEMBL. 21381763

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.