Detailed information for compound 261125

Basic information

Technical information
  • TDR Targets ID: 261125
  • Name: N-[2-[2-(3,3-diphenylpropyl)-1H-imidazol-5-yl ]ethyl]-3-pyridin-3-ylpropan-1-amine
  • MW: 424.58 | Formula: C28H32N4
  • H donors: 2 H acceptors: 2 LogP: 5.23 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: N(CCc1c[nH]c(n1)CCC(c1ccccc1)c1ccccc1)CCCc1cccnc1
  • InChi: 1S/C28H32N4/c1-3-11-24(12-4-1)27(25-13-5-2-6-14-25)15-16-28-31-22-26(32-28)17-20-29-18-7-9-23-10-8-19-30-21-23/h1-6,8,10-14,19,21-22,27,29H,7,9,15-18,20H2,(H,31,32)
  • InChiKey: ZHCWUMJMZBXPQU-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-[2-(3,3-diphenylpropyl)-1H-imidazol-5-yl]ethyl]-3-(3-pyridyl)propan-1-amine
  • N-[2-[2-(3,3-diphenylpropyl)-1H-imidazol-5-yl]ethyl]-3-(3-pyridyl)-1-propanamine
  • N-[2-[2-(3,3-diphenylpropyl)-1H-imidazol-5-yl]ethyl]-3-pyridin-3-yl-propan-1-amine
  • 2-[2-(3,3-diphenylpropyl)-1H-imidazol-5-yl]ethyl-[3-(3-pyridyl)propyl]amine
  • N-[2-[2-[3,3-di(phenyl)propyl]-3H-imidazol-4-yl]ethyl]-3-pyridin-3-ylpropan-1-amine
  • N-[2-[2-[3,3-di(phenyl)propyl]-3H-imidazol-4-yl]ethyl]-3-(3-pyridyl)propan-1-amine
  • 2-[2-[3,3-di(phenyl)propyl]-3H-imidazol-4-yl]ethyl-[3-(3-pyridyl)propyl]amine
  • N-[2-[2-[3,3-di(phenyl)propyl]-3H-imidazol-4-yl]ethyl]-3-pyridin-3-yl-propan-1-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Histamine H1 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
Echinococcus multilocularis alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 454 aa 19.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 484 aa 26.9 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Histamine H1 receptor   488 aa 470 aa 26.0 %
Echinococcus multilocularis biogenic amine (5HT) receptor Histamine H1 receptor   488 aa 485 aa 26.4 %
Loa Loa (eye worm) TYRA-2 protein Histamine H1 receptor   488 aa 489 aa 23.7 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 471 aa 24.8 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 498 aa 26.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Histamine H1 receptor   488 aa 455 aa 19.1 %
Echinococcus multilocularis serotonin receptor Histamine H1 receptor   488 aa 450 aa 26.0 %
Schistosoma mansoni biogenic amine receptor Histamine H1 receptor   488 aa 487 aa 25.5 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Histamine H1 receptor   488 aa 488 aa 26.6 %
Schistosoma japonicum Octopamine receptor, putative Histamine H1 receptor   488 aa 472 aa 25.8 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 455 aa 25.5 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Histamine H1 receptor   488 aa 482 aa 25.1 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Histamine H1 receptor   488 aa 463 aa 26.6 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Histamine H1 receptor   488 aa 486 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Onchocerca volvulus Peroxidasin homolog 0.0391 0.5 0.5
Brugia malayi Peroxidasin 0.0391 0.5 0.5
Onchocerca volvulus 0.0391 0.5 0.5
Onchocerca volvulus Dual oxidase homolog 0.0391 0.5 0.5
Onchocerca volvulus 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0391 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0391 0.5 0.5
Echinococcus granulosus peroxidasin 0.0391 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0391 0.5 0.5
Echinococcus multilocularis peroxidasin 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Schistosoma mansoni peroxidasin 0.0391 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Brugia malayi Blistered cuticle protein 3 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Schistosoma mansoni peroxidasin 0.0391 0.5 0.5
Onchocerca volvulus Peroxidase homolog 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0391 0.5 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0391 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.5 0.5
Onchocerca volvulus 0.0391 0.5 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0391 0.5 0.5
Onchocerca volvulus Peroxidasin homolog 0.0391 0.5 0.5
Brugia malayi Animal haem peroxidase family protein 0.0391 0.5 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0391 0.5 0.5
Onchocerca volvulus Peroxidase homolog 0.0391 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Antagonistic activity (functional) Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 microM; not determined ChEMBL. 14640554
Antagonistic activity (functional) Tetsed for Antagonistic activity of the compound at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M; not determined ChEMBL. 14640554
Concentration (functional) = 10 uM Concentration required for agonistic activity against histamine in guinea pig ileum ChEMBL. 14640554
Concentration (functional) = 10 uM Concentration required for agonistic activity against histamine in guinea pig ileum ChEMBL. 14640554
EC50 (binding) = -6.93 Effective concentration against histamine H1 receptor in guinea pig ileum ChEMBL. 14640554
Emax (binding) = 48 % Maximum response (E max) against histamine H1 receptor in guinea pig ileum ChEMBL. 14640554
Emax (binding) = 48 % Maximum response (E max) against histamine H1 receptor in guinea pig ileum ChEMBL. 14640554
Log EC50 (binding) = 6.93 Effective concentration against histamine H1 receptor in guinea pig ileum ChEMBL. 14640554
ND (functional) 0 Tetsed for Antagonistic activity of the compound at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of 1-3 micro M; not determined ChEMBL. 14640554
ND (functional) 0 Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyramine at a concentration of 1-3 microM; not determined ChEMBL. 14640554
pA2 (functional) = 8.74 Apparent pA2 value at 3 nM concentration of mepyramine in guinea pig ileum ChEMBL. 14640554
pD2 (binding) = 4.05 Tetsed for inhibition of histamine H2 receptor-induced rise in heart rate in guinea pig right atrium in the presence of mepyramine at a concentration of 0.3 micro M ChEMBL. 14640554
pD2 (binding) = 4.05 Tetsed for inhibition of histamine H2 receptor-induced rise in heart rate in guinea pig right atrium in the presence of mepyramine at a concentration of 0.3 micro M ChEMBL. 14640554
pKp (binding) = 6.18 Equilibrium dissociation comstant (pKp) against histamine H1 receptor in guinea pig ileum ChEMBL. 14640554
Relative potency (binding) = 169 Relative potency determined against histamine H1 receptor in guinea pig ileum ChEMBL. 14640554

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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