Detailed information for compound 990425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.481 | Formula: C25H22N6O2
  • H donors: 3 H acceptors: 4 LogP: 3.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)[nH]nc2)CCNC(=O)c1nc2c(n1Cc1ccccc1)cccc2
  • InChi: 1S/C25H22N6O2/c32-23(28-19-11-10-18-15-27-30-21(18)14-19)12-13-26-25(33)24-29-20-8-4-5-9-22(20)31(24)16-17-6-2-1-3-7-17/h1-11,14-15H,12-13,16H2,(H,26,33)(H,27,30)(H,28,32)
  • InChiKey: WGNIFJICFCFWKC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Macaca fascicularis B1 bradykinin 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
Onchocerca volvulus B1 bradykinin receptor   352 aa 314 aa 22.0 %
Loa Loa (eye worm) G protein-coupled receptor B1 bradykinin receptor   352 aa 360 aa 20.6 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 B1 bradykinin receptor   352 aa 341 aa 23.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative B1 bradykinin receptor   352 aa 307 aa 23.8 %
Brugia malayi putative neuropeptide receptor NPR1 B1 bradykinin receptor   352 aa 343 aa 24.5 %
Loa Loa (eye worm) hypothetical protein B1 bradykinin receptor   352 aa 309 aa 24.6 %
Echinococcus granulosus allatostatin A receptor B1 bradykinin receptor   352 aa 311 aa 25.7 %
Onchocerca volvulus B1 bradykinin receptor   352 aa 310 aa 22.6 %
Loa Loa (eye worm) neuropeptide F receptor B1 bradykinin receptor   352 aa 327 aa 26.9 %
Echinococcus multilocularis allatostatin A receptor B1 bradykinin receptor   352 aa 311 aa 25.7 %
Onchocerca volvulus B1 bradykinin receptor   352 aa 331 aa 19.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor B1 bradykinin receptor   352 aa 338 aa 21.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor B1 bradykinin receptor   352 aa 338 aa 21.0 %
Schistosoma mansoni opsin-like receptor B1 bradykinin receptor   352 aa 298 aa 25.2 %
Echinococcus multilocularis g protein coupled receptor B1 bradykinin receptor   352 aa 332 aa 21.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog B1 bradykinin receptor   352 aa 341 aa 22.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor B1 bradykinin receptor   352 aa 318 aa 23.9 %
Onchocerca volvulus B1 bradykinin receptor   352 aa 284 aa 25.0 %
Echinococcus granulosus neuropeptide receptor B1 bradykinin receptor   352 aa 313 aa 25.9 %
Schistosoma mansoni neuropeptide receptor B1 bradykinin receptor   352 aa 307 aa 22.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative B1 bradykinin receptor   352 aa 333 aa 21.0 %
Schistosoma japonicum Rhodopsin, putative B1 bradykinin receptor   352 aa 326 aa 22.1 %
Onchocerca volvulus B1 bradykinin receptor   352 aa 294 aa 23.8 %
Onchocerca volvulus B1 bradykinin receptor   352 aa 318 aa 25.2 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 B1 bradykinin receptor   352 aa 354 aa 22.0 %
Onchocerca volvulus B1 bradykinin receptor   352 aa 380 aa 20.8 %
Echinococcus multilocularis neuropeptide receptor B1 bradykinin receptor   352 aa 313 aa 25.6 %
Onchocerca volvulus B1 bradykinin receptor   352 aa 323 aa 23.5 %
Loa Loa (eye worm) hypothetical protein B1 bradykinin receptor   352 aa 318 aa 22.3 %
Brugia malayi G-protein coupled receptor B1 bradykinin receptor   352 aa 282 aa 23.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative B1 bradykinin receptor   352 aa 326 aa 22.4 %
Onchocerca volvulus Programmed cell death protein 5 homolog B1 bradykinin receptor   352 aa 283 aa 20.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0586 0.2682 1
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.1877 1 1
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0586 0.2682 0.2607
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0586 0.2682 0.2607
Loa Loa (eye worm) hypothetical protein 0.0378 0.1504 0.1234
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0586 0.2682 1
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0322 0.1188 0.1097
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0586 0.2682 1
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0586 0.2682 0.5
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0586 0.2682 0.5
Mycobacterium ulcerans proteasome PrcA 0.1877 1 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0586 0.2682 0.5
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0586 0.2682 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0586 0.2682 0.5
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0586 0.2682 0.5
Treponema pallidum nitrogen fixation protein (rnfC) 0.0131 0.0102 0.5
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0586 0.2682 0.5
Brugia malayi hypothetical protein 0.0378 0.1504 0.5607
Schistosoma mansoni hypothetical protein 0.0322 0.1188 0.4429
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0586 0.2682 1
Brugia malayi hypoxia-induced factor 1 0.0349 0.1338 0.4988
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0586 0.2682 1
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0314 0.1141 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0586 0.2682 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0322 0.1188 0.1097

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 524 nM Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay ChEMBL. 18752949

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

No literature references available for this target.

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