Detailed information for compound 215307

Basic information

Technical information
  • TDR Targets ID: 215307
  • Name: 7-[5-methyl-2-(triazol-1-yl)imidazo[5,1-f]pyr idazin-7-yl]-1-phenylheptan-1-one
  • MW: 388.466 | Formula: C22H24N6O
  • H donors: 0 H acceptors: 5 LogP: 3.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)CCCCCCc1nc(c2n1nc(cc2)n1ccnn1)C
  • InChi: 1S/C22H24N6O/c1-17-19-13-14-22(27-16-15-23-26-27)25-28(19)21(24-17)12-8-3-2-7-11-20(29)18-9-5-4-6-10-18/h4-6,9-10,13-16H,2-3,7-8,11-12H2,1H3
  • InChiKey: WQYZLVLXRMCDBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[5-methyl-2-(triazol-1-yl)imidazo[5,1-f]pyridazin-7-yl]-1-phenyl-heptan-1-one
  • 7-[5-methyl-2-(1-triazolyl)-7-imidazo[5,1-f]pyridazinyl]-1-phenyl-1-heptanone
  • 7-[5-methyl-2-(1,2,3-triazol-1-yl)imidazo[5,1-f]pyridazin-7-yl]-1-phenyl-heptan-1-one
  • 7-[5-methyl-2-(1-triazolyl)-7-imidazo[5,1-f]pyridazinyl]-1-phenylheptan-1-one
  • AIDS-006221
  • AIDS006221
  • Imidazopyridazine 31
  • 7-[2-(1,2,3-Triazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
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
Brugia malayi Thioredoxin reductase 0.0061 0.2844 0.2844
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0278 0.0309
Plasmodium vivax glutathione reductase, putative 0.0061 0.2844 1
Schistosoma mansoni hypothetical protein 0.01 0.5982 0.5982
Schistosoma mansoni sodium/chloride dependent transporter 0.015 1 1
Plasmodium falciparum thioredoxin reductase 0.0061 0.2844 1
Trypanosoma brucei hypothetical protein, conserved 0.0029 0.0278 0.0309
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.0008 0.0008
Brugia malayi RNase H family protein 0.0027 0.0096 0.0096
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.2844 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0025 0 0.5
Loa Loa (eye worm) norepinephrine transporter 0.015 1 1
Schistosoma mansoni phosphoglucomutase 0.0027 0.0096 0.0096
Toxoplasma gondii ribonuclease HI protein 0.0027 0.0096 0.0337
Trypanosoma brucei RNA helicase, putative 0.01 0.5982 1
Trypanosoma brucei trypanothione reductase 0.0061 0.2844 0.4669
Loa Loa (eye worm) solute carrier family 6 member 4 0.015 1 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0029 0.0278 0.0309
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.2844 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.2844 0.5
Brugia malayi RNase H family protein 0.0027 0.0096 0.0096
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.2844 0.2844
Treponema pallidum sodium- and chloride- dependent transporter 0.015 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.0008 0.0008
Echinococcus granulosus ribonuclease H1 0.0027 0.0096 0.0096
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.2844 0.2844
Plasmodium falciparum glutathione reductase 0.0061 0.2844 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0027 0.0096 0.0096
Giardia lamblia Ribonuclease H 0.0027 0.0096 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.0008 0.0008
Echinococcus multilocularis serotonin transporter 0.015 1 1
Trichomonas vaginalis ribonuclease H1, putative 0.0027 0.0096 0.5
Toxoplasma gondii thioredoxin reductase 0.0061 0.2844 1
Brugia malayi glutathione reductase 0.0061 0.2844 0.2844
Brugia malayi RNase H family protein 0.0027 0.0096 0.0096
Schistosoma mansoni phosphoglucomutase 0.0027 0.0096 0.0096
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0027 0.0096 0.5
Loa Loa (eye worm) serotonin transporter b 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.2844 0.2844
Trypanosoma brucei unspecified product 0.0029 0.0278 0.0309
Schistosoma mansoni phosphoglucomutase 0.0027 0.0096 0.0096
Echinococcus multilocularis ribonuclease H1 0.0027 0.0096 0.0096
Leishmania major trypanothione reductase 0.0061 0.2844 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.015 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0029 0.0278 0.0309
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Loa Loa (eye worm) glutathione reductase 0.0061 0.2844 0.2844
Echinococcus granulosus serotonin transporter 0.015 1 1
Onchocerca volvulus 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.72 uM Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay ChEMBL. 7504733
EC50 (binding) = 0.72 uM Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay ChEMBL. 7504733
IC50 (binding) = 0.64 uM In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT) ChEMBL. 7504733
IC50 (binding) = 0.64 uM In vitro inhibitory concentration against reverse transcriptase of HIV-1 (RT) ChEMBL. 7504733
IC50 (functional) = 26 uM Inhibition of growth in uninfected MT-4 cells in MTM assay ChEMBL. 7504733
IC50 (functional) = 26 uM Inhibition of growth in uninfected MT-4 cells in MTM assay ChEMBL. 7504733

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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