Detailed information for compound 331026

Basic information

Technical information
  • TDR Targets ID: 331026
  • Name: N-(cyclobutylmethyl)-N-[[2-(trifluoromethyl)- 4-(2,4,6-trimethylphenyl)imidazo[1,2-a]benzim idazol-1-yl]methyl]propan-1-amine
  • MW: 482.584 | Formula: C28H33F3N4
  • H donors: 0 H acceptors: 1 LogP: 8.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(Cc1n2c(nc1C(F)(F)F)n(c1c2cccc1)c1c(C)cc(cc1C)C)CC1CCC1
  • InChi: 1S/C28H33F3N4/c1-5-13-33(16-21-9-8-10-21)17-24-26(28(29,30)31)32-27-34(24)22-11-6-7-12-23(22)35(27)25-19(3)14-18(2)15-20(25)4/h6-7,11-12,14-15,21H,5,8-10,13,16-17H2,1-4H3
  • InChiKey: HHTTYIZINSRKEU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(cyclobutylmethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-1-imidazo[1,2-a]benzimidazolyl]methyl]-1-propanamine
  • cyclobutylmethyl-[[4-mesityl-2-(trifluoromethyl)imidazo[1,2-a]benzimidazol-1-yl]methyl]-propyl-amine
  • N-(cyclobutylmethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[3,2-a]benzimidazol-1-yl]methyl]propan-1-amine
  • N-(cyclobutylmethyl)-N-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-1-imidazo[3,2-a]benzimidazolyl]methyl]propan-1-amine
  • cyclobutylmethyl-propyl-[[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)imidazo[3,2-a]benzimidazol-1-yl]methyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum sodium- and chloride- dependent transporter 0.0509 0.3 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0086 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0086 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0086 0.0175 0.0175
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.1237 0.4125
Toxoplasma gondii hypothetical protein 0.0086 0.0175 0.5
Brugia malayi hypothetical protein 0.0086 0.0175 0.0584
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0086 0.0175 0.0584
Echinococcus multilocularis serotonin transporter 0.0509 0.3 0.2875
Onchocerca volvulus 0.0509 0.3 1
Echinococcus granulosus serotonin transporter 0.0509 0.3 0.2875
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0509 0.3 0.2875
Loa Loa (eye worm) hypothetical protein 0.0245 0.1237 0.1237
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0509 0.3 1
Loa Loa (eye worm) serotonin transporter b 0.0509 0.3 0.3
Loa Loa (eye worm) hypothetical protein 0.0509 0.3 0.3
Echinococcus multilocularis serotonin receptor 0.1557 1 1
Loa Loa (eye worm) hypothetical protein 0.1557 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0509 0.3 0.3
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.0175 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0509 0.3 0.3
Toxoplasma gondii hypothetical protein 0.0086 0.0175 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.0175 0.0584
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.0962 0.0801
Plasmodium falciparum transporter, putative 0.0086 0.0175 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0509 0.3 0.2875
Plasmodium vivax amine transporter, putative 0.0086 0.0175 0.5
Plasmodium vivax hypothetical protein, conserved 0.0086 0.0175 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0509 0.3 0.3
Loa Loa (eye worm) hypothetical protein 0.1557 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.1557 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.0175 0.0584
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0086 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0086 0.0175 0.0175
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0086 0.0175 0.0584
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0086 0.0175 0.0175
Plasmodium falciparum amino acid transporter, putative 0.0086 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0509 0.3 0.3
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0086 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0086 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0086 0.0175 0.0175
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.0962 0.0801
Echinococcus multilocularis serotonin receptor 0.1557 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 26 nM Binding affinity for human corticotropin releasing factor receptor 1 ChEMBL. 15982881
Ki (binding) = 26 nM Binding affinity for human corticotropin releasing factor receptor 1 ChEMBL. 15982881

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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