Detailed information for compound 31092

Basic information

Technical information
  • TDR Targets ID: 31092
  • Name: 6-(4-ethoxyphenyl)-4,5,7-trimethyl-1-pentylpy rrolo[3,4-d]pyridazine
  • MW: 351.485 | Formula: C22H29N3O
  • H donors: 0 H acceptors: 2 LogP: 5.31 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1nnc(c2c1c(C)n(c2C)c1ccc(cc1)OCC)C
  • InChi: 1S/C22H29N3O/c1-6-8-9-10-20-22-17(5)25(16(4)21(22)15(3)23-24-20)18-11-13-19(14-12-18)26-7-2/h11-14H,6-10H2,1-5H3
  • InChiKey: YEHRCHDUUNSBJA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 6-(4-ethoxyphenyl)-4,5,7-trimethyl-1-pentyl-pyrrolo[3,4-d]pyridazine
  • 1-amyl-4,5,7-trimethyl-6-p-phenetyl-pyrrolo[3,4-d]pyridazine
  • 1-amyl-6-(4-ethoxyphenyl)-4,5,7-trimethyl-pyrrolo[3,4-d]pyridazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium channel, voltage-dependent, alpha 2/delta subunit 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
Echinococcus multilocularis voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cache domain containing protein calcium channel, voltage-dependent, alpha 2/delta subunit 1 1091 aa 1161 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni sodium/chloride dependent transporter 0.0476 0.1398 0.1398
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1581 0.5481 0.5481
Schistosoma mansoni sphingosine kinase A B 0.0297 0.0736 0.0736
Schistosoma mansoni hypothetical protein 0.0104 0.0025 0.0025
Schistosoma mansoni sodium/chloride dependent transporter 0.2804 1 1
Schistosoma mansoni sodium-dependent amino acid transporter 0.0476 0.1398 0.1398
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1581 0.5481 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0193 0.0354 0.0354
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2735 0.9744 1
Loa Loa (eye worm) hypothetical protein 0.0476 0.1398 0.0715
Schistosoma mansoni sphingoid long chain base kinase 0.0297 0.0736 0.0736
Schistosoma mansoni sodium/chloride dependent transporter 0.0476 0.1398 0.1398
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0476 0.1398 0.1398
Entamoeba histolytica hypothetical protein 0.1581 0.5481 0.5267
Loa Loa (eye worm) hypothetical protein 0.2804 1 1
Mycobacterium tuberculosis Conserved protein 0.0297 0.0736 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.2804 1 1
Onchocerca volvulus 0.2804 1 1
Echinococcus granulosus voltage dependent calcium channel subunit 0.0443 0.1278 0.0929
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2735 0.9744 1
Loa Loa (eye worm) serotonin transporter b 0.2804 1 1
Echinococcus granulosus sphingosine kinase 1 0.0297 0.0736 0.0366
Loa Loa (eye worm) hypothetical protein 0.0476 0.1398 0.0715
Loa Loa (eye worm) hypothetical protein 0.2735 0.9744 0.9724
Echinococcus multilocularis sodium and chloride dependent glycine 0.0476 0.1398 0.1054
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1581 0.5481 0.4892
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0476 0.1398 0.1398
Entamoeba histolytica steroid 5-alpha reductase, putative 0.2735 0.9744 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2735 0.9744 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0476 0.1398 0.1398
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.1581 0.5481 0.53
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1581 0.5481 0.5481
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0476 0.1398 0.1398
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.1581 0.5481 0.53
Giardia lamblia Synaptic glycoprotein SC2 0.1581 0.5481 0.5
Echinococcus multilocularis serotonin transporter 0.2804 1 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0476 0.1398 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.2804 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0476 0.1398 0.1398
Brugia malayi Synaptic glycoprotein SC2 0.1581 0.5481 0.4746
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.1581 0.5481 0.5267
Mycobacterium ulcerans hypothetical protein 0.2735 0.9744 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0476 0.1398 0.1054
Loa Loa (eye worm) hypothetical protein 0.0476 0.1398 0.0715
Loa Loa (eye worm) hypothetical protein 0.0476 0.1398 0.0715
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0476 0.1398 0.0715
Loa Loa (eye worm) hypothetical protein 0.2804 1 1
Loa Loa (eye worm) hypothetical protein 0.1581 0.5481 0.5121
Loa Loa (eye worm) hypothetical protein 0.0476 0.1398 0.0715
Echinococcus multilocularis synaptic glycoprotein sc2 0.1581 0.5481 0.53
Echinococcus granulosus sodium and chloride dependent glycine 0.0476 0.1398 0.1054
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.2735 0.9744 0.9702
Loa Loa (eye worm) hypothetical protein 0.0476 0.1398 0.0715
Schistosoma mansoni serine-rich repeat protein 0.0104 0.0025 0.0025
Echinococcus multilocularis sphingosine kinase 1 0.0297 0.0736 0.0366
Plasmodium vivax polyprenol reductase, putative 0.1581 0.5481 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0443 0.1278 0.0929
Loa Loa (eye worm) hypothetical protein 0.1581 0.5481 0.5121
Plasmodium falciparum polyprenol reductase, putative 0.1581 0.5481 1
Onchocerca volvulus 0.1581 0.5481 0.4746
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0476 0.1398 0.1398
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.2735 0.9744 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0476 0.1398 0.1054
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.2735 0.9744 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0476 0.1398 0.1398
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0476 0.1398 0.1054
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1581 0.5481 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2735 0.9744 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0476 0.1398 0.0715
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0476 0.1398 0.1054
Echinococcus granulosus sodium and chloride dependent glycine 0.0476 0.1398 0.1054
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2735 0.9744 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0476 0.1398 0.1054
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.1581 0.5481 0.5267
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0476 0.1398 0.1054
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0476 0.1398 0.1398
Echinococcus granulosus serotonin transporter 0.2804 1 1
Loa Loa (eye worm) hypothetical protein 0.2804 1 1
Loa Loa (eye worm) hypothetical protein 0.0476 0.1398 0.0715
Echinococcus granulosus synaptic glycoprotein sc2 0.1581 0.5481 0.53
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.2735 0.9744 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0476 0.1398 0.1054
Loa Loa (eye worm) norepinephrine transporter 0.2804 1 1
Treponema pallidum sodium- and chloride- dependent transporter 0.2804 1 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1581 0.5481 0.4892
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0476 0.1398 0.1054

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 360 nM Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin ChEMBL. 14980685
IC50 (binding) = 360 nM Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin ChEMBL. 14980685

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.