Detailed information for compound 1038166

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 665.394 | Formula: C30H29Cl4N5O4
  • H donors: 2 H acceptors: 5 LogP: 6.24 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)c1ccc(cn1)/C=C/C(=O)NCC(=O)N(c1ccc(c(c1Cl)COc1cccc2c1nc(C)cc2)Cl)C.Cl.Cl
  • InChi: 1S/C30H27Cl2N5O4.2ClH/c1-18-7-10-20-5-4-6-25(29(20)36-18)41-17-21-22(31)11-13-24(28(21)32)37(3)27(39)16-35-26(38)14-9-19-8-12-23(34-15-19)30(40)33-2;;/h4-15H,16-17H2,1-3H3,(H,33,40)(H,35,38);2*1H/b14-9+;;
  • InChiKey: FSELCKUJRCCBLO-CAJRCRMVSA-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 bradykinin receptor B2 Starlite/ChEMBL References
Cavia porcellus Bradykinin B2 receptor 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
Schistosoma mansoni peptide (allatostatin)-like receptor Bradykinin B2 receptor   372 aa 337 aa 25.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Bradykinin B2 receptor   372 aa 339 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Bradykinin B2 receptor   372 aa 311 aa 23.5 %
Echinococcus granulosus neuropeptide receptor Bradykinin B2 receptor   372 aa 338 aa 24.0 %
Schistosoma mansoni adenoreceptor Bradykinin B2 receptor   372 aa 361 aa 21.1 %
Onchocerca volvulus Bradykinin B2 receptor   372 aa 323 aa 20.7 %
Onchocerca volvulus Bradykinin B2 receptor   372 aa 305 aa 24.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Bradykinin B2 receptor   372 aa 313 aa 19.2 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Bradykinin B2 receptor   372 aa 326 aa 22.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Bradykinin B2 receptor   372 aa 335 aa 22.7 %
Schistosoma japonicum Rhodopsin, putative Bradykinin B2 receptor   372 aa 323 aa 20.4 %
Brugia malayi putative neuropeptide receptor NPR1 Bradykinin B2 receptor   372 aa 312 aa 24.0 %
Loa Loa (eye worm) neuropeptide F receptor Bradykinin B2 receptor   372 aa 355 aa 21.4 %
Echinococcus multilocularis neuropeptide receptor Bradykinin B2 receptor   372 aa 305 aa 24.6 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor bradykinin receptor B2 391 aa 354 aa 19.2 %
Onchocerca volvulus Bradykinin B2 receptor   372 aa 383 aa 20.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis heat shock protein 90 0.0264 1 1
Trypanosoma brucei heat shock protein, putative 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Plasmodium vivax heat shock protein 86, putative 0.0264 1 1
Trypanosoma brucei heat shock protein, putative 0.0264 1 1
Trichomonas vaginalis heat shock protein, putative 0.0162 0.345 0.345
Schistosoma mansoni heat shock protein 0.0264 1 1
Trichomonas vaginalis heat shock protein, putative 0.0211 0.655 0.655
Trypanosoma brucei heat shock protein, putative 0.0264 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0211 0.655 0.655
Trypanosoma brucei heat shock protein, putative 0.0264 1 1
Trypanosoma brucei heat shock protein 90, putative 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Echinococcus granulosus heat shock protein 90 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0211 0.655 0.5
Trichomonas vaginalis endoplasmin, putative 0.0162 0.345 0.345
Leishmania major heat shock protein 83-1 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0211 0.655 0.5
Schistosoma mansoni endoplasmin 0.0264 1 1
Plasmodium falciparum heat shock protein 90 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Loa Loa (eye worm) heat shock protein 90 0.0264 1 1
Plasmodium vivax endoplasmin, putative 0.0264 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0264 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0264 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0156 0.3058 0.3058
Giardia lamblia Heat shock protein HSP 90-alpha 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Plasmodium falciparum endoplasmin, putative 0.0162 0.345 0.345
Echinococcus multilocularis heat shock protein 90 0.0211 0.655 0.655
Trypanosoma cruzi Heat shock protein 83, putative 0.0264 1 1
Trypanosoma brucei heat shock protein 90, putative 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Loa Loa (eye worm) endoplasmin 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Trypanosoma brucei heat shock protein, putative 0.0264 1 1
Schistosoma mansoni heat shock protein 0.0264 1 1
Treponema pallidum heat shock protein 90 0.0211 0.655 0.5
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0211 0.655 0.5
Mycobacterium ulcerans heat shock protein 90 0.0211 0.655 0.5
Leishmania major heat shock protein 83-1 0.0264 1 1
Brugia malayi heat shock protein 90 0.0264 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0211 0.655 0.655
Schistosoma mansoni endoplasmin 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Echinococcus granulosus heat shock protein 90 0.0211 0.655 0.655
Trypanosoma brucei heat shock protein, putative 0.0264 1 1
Entamoeba histolytica heat shock protein 90, putative 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Entamoeba histolytica heat shock protein 90, putative 0.0264 1 1
Trichomonas vaginalis heat shock protein, putative 0.0211 0.655 0.655
Echinococcus multilocularis heat shock protein 0.0264 1 1
Trypanosoma brucei Heat shock protein 83, putative 0.0264 1 1
Echinococcus granulosus heat shock protein 0.0264 1 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0211 0.655 0.655
Leishmania major heat shock protein 83-1 0.0264 1 1
Toxoplasma gondii heat shock protein 90, putative 0.0264 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0264 1 1
Trichomonas vaginalis heat shock protein, putative 0.0264 1 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0211 0.655 0.655
Echinococcus multilocularis endoplasmin 0.0211 0.655 0.655
Leishmania major heat shock protein 83-1 0.0264 1 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0108 0 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0264 1 1
Trichomonas vaginalis heat shock protein, putative 0.0211 0.655 0.655
Leishmania major heat shock protein 83-1 0.0264 1 1
Toxoplasma gondii heat shock protein HSP90 0.0264 1 1
Trypanosoma brucei heat shock protein, putative 0.0264 1 1
Trypanosoma brucei heat shock protein, putative 0.0264 1 1
Leishmania major heat shock protein 83-1 0.0264 1 1
Echinococcus granulosus endoplasmin 0.0211 0.655 0.655

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.68 nM Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%. ChEMBL. 9767643
IC50 (binding) = 4.6 nM Inhibition specific binding of [3H]-BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%. ChEMBL. 9767643

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.