Detailed information for compound 30834

Basic information

Technical information
  • TDR Targets ID: 30834
  • Name: 1-(3-chlorophenyl)-6-(4-ethoxyphenyl)-4,5,7-t rimethylpyrrolo[3,4-d]pyridazine
  • MW: 391.893 | Formula: C23H22ClN3O
  • H donors: 0 H acceptors: 2 LogP: 5.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)n1c(C)c2c(c1C)c(nnc2C)c1cccc(c1)Cl
  • InChi: 1S/C23H22ClN3O/c1-5-28-20-11-9-19(10-12-20)27-15(3)21-14(2)25-26-23(22(21)16(27)4)17-7-6-8-18(24)13-17/h6-13H,5H2,1-4H3
  • InChiKey: YQQZBJKNIZSBJN-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(3-chlorophenyl)-6-(4-ethoxyphenyl)-4,5,7-trimethyl-pyrrolo[3,4-d]pyridazine
  • 1-(3-chlorophenyl)-4,5,7-trimethyl-6-p-phenetyl-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
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1596 0.0393 0.5
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1596 0.0393 0.5
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 3.8018 1 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1596 0.0393 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1596 0.0393 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0443 0.0089 0.1734
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1596 0.0393 0.5
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1596 0.0393 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1596 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.1596 0.0393 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 3.8018 1 0.5
Onchocerca volvulus 0.1596 0.0393 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0193 0.0024 0.0598
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 1.4451 0.3784 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 1.4451 0.3784 0.5
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.1596 0.0393 1
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.1596 0.0393 0.5
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1596 0.0393 0.5
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.1596 0.0393 0.5
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 3.8018 1 1
Echinococcus granulosus voltage dependent calcium channel subunit 0.0443 0.0089 0.1734
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.1596 0.0393 0.5
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.1596 0.0393 0.5
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1596 0.0393 0.5
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.1596 0.0393 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1597 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) = 1597 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.

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