Detailed information for compound 161093

Basic information

Technical information
  • TDR Targets ID: 161093
  • Name: 5-(4-aminophenyl)-N-cyclohexyl-8-oxo-[1,3]dio xolo[4,5-g]phthalazine-7-carboxamide
  • MW: 406.434 | Formula: C22H22N4O4
  • H donors: 2 H acceptors: 2 LogP: 3.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)c1nn(C(=O)NC2CCCCC2)c(=O)c2c1cc1OCOc1c2
  • InChi: 1S/C22H22N4O4/c23-14-8-6-13(7-9-14)20-16-10-18-19(30-12-29-18)11-17(16)21(27)26(25-20)22(28)24-15-4-2-1-3-5-15/h6-11,15H,1-5,12,23H2,(H,24,28)
  • InChiKey: MGWXKEMNQYTJJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-aminophenyl)-N-cyclohexyl-8-keto-[1,3]dioxolo[4,5-g]phthalazine-7-carboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.242 0.3871
Mycobacterium ulcerans hypothetical protein 0.0156 0.2745 0.2727
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0057 0.0725 0.1253
Plasmodium vivax flap endonuclease 1, putative 0.0185 0.3337 1
Plasmodium falciparum DNA repair protein RAD2, putative 0.0163 0.2876 0.8556
Echinococcus granulosus exonuclease 1 0.0055 0.0682 0.2043
Loa Loa (eye worm) DEAH box polypeptide 35 0.0034 0.0235 0.0634
Brugia malayi RNA binding protein 0.0062 0.0821 0.2404
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0821 0.1024
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0057 0.0725 0.2174
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0163 0.2876 0.8361
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0467 0.14
Trypanosoma brucei isopentenyl-diphosphate delta-isomerase (type II) 0.0183 0.3294 0.3797
Echinococcus multilocularis geminin 0.0166 0.2953 0.8849
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0057 0.0725 0.0621
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0057 0.0725 0.2174
Entamoeba histolytica DNA repair and recombination protein, putative 0.0057 0.0725 0.2116
Trypanosoma brucei RNA helicase, putative 0.0414 0.8019 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0296 0.5617 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0185 0.3337 0.5629
Brugia malayi XPG N-terminal domain containing protein 0.0133 0.2279 0.6805
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.055 0.1586
Brugia malayi XPG N-terminal domain containing protein 0.0026 0.0084 0.0179
Leishmania major isopentenyl-diphosphate delta-isomerase, putative,isomerase, putative 0.0183 0.3294 0.5847
Leishmania major hypothetical protein, conserved 0.0055 0.0682 0.1175
Loa Loa (eye worm) RNA binding protein 0.0062 0.0821 0.2404
Schistosoma mansoni exonuclease 0.0055 0.0682 0.085
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1947 0.5803
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0233 0.0629
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.242 0.4284
Entamoeba histolytica exonuclease, putative 0.0055 0.0682 0.1983
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0163 0.2876 0.3587
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0467 0.0583
Trypanosoma cruzi DNA repair protein RAD2, putative 0.0055 0.0682 0.0537
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0821 0.2404
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0467 0.1336
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0588 0.0358
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.3176 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0682 0.1983
Schistosoma mansoni flap endonuclease-1 0.0159 0.2801 0.3493
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0467 0.14
Entamoeba histolytica DNA-repair protein, putative 0.0163 0.2876 0.8609
Plasmodium vivax exonuclease I, putative 0.0055 0.0682 0.1679
Loa Loa (eye worm) hypothetical protein 0.0163 0.2876 0.8609
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0555 0.0295
Schistosoma mansoni hypothetical protein 0.0026 0.0084 0.0105
Trypanosoma brucei DNA repair protein RAD2, putative 0.0055 0.0682 0.0368
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.055 0.1586
Brugia malayi Probable ATP-dependent helicase DHX35 0.0034 0.0235 0.0634
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0055 0.0682 0.055
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0296 0.5617 1
Entamoeba histolytica hypothetical protein 0.0026 0.0084 0.0179
Entamoeba histolytica isopentenyl-diphosphate delta-isomerase, putative 0.0183 0.3294 0.987
Loa Loa (eye worm) hypothetical protein 0.0049 0.0555 0.1602
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0821 0.1024
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD1 0.0183 0.3294 0.3278
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0467 0.1336
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0057 0.0725 0.0621
Brugia malayi N-terminal motif family protein 0.0177 0.3176 0.9512
Loa Loa (eye worm) hypothetical protein 0.0034 0.0235 0.0634
Plasmodium vivax DNA repair protein RAD2, putative 0.0163 0.2876 0.8556
Entamoeba histolytica exonuclease, putative 0.0055 0.0682 0.1983
Leishmania major mitochondrial DNA polymerase beta 0.0296 0.5617 1
Brugia malayi MH2 domain containing protein 0.0117 0.1947 0.5803
Schistosoma mansoni hypothetical protein 0.0166 0.2953 0.3682
Entamoeba histolytica Flap nuclease, putative 0.0185 0.3337 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0555 0.1283
Loa Loa (eye worm) flap endonuclease-1 0.0185 0.3337 1
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0055 0.0682 0.055
Giardia lamblia Rrm3p helicase 0.0057 0.0725 0.0165
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0821 0.1024
Echinococcus granulosus flap endonuclease GEN 1 0.0055 0.0682 0.2043
Schistosoma mansoni hypothetical protein 0.0026 0.0084 0.0105
Echinococcus multilocularis flap endonuclease 1 0.0185 0.3337 1
Plasmodium falciparum flap endonuclease 1 0.0185 0.3337 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0057 0.0725 0.0621
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.055 0.1586
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0057 0.0725 0.1253
Echinococcus multilocularis exonuclease 1 0.0055 0.0682 0.2043
Schistosoma mansoni hypothetical protein 0.0166 0.2953 0.3682
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0467 0.0583
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.242 0.265
Entamoeba histolytica hypothetical protein, conserved 0.0057 0.0725 0.2116
Loa Loa (eye worm) hypothetical protein 0.0049 0.055 0.1586
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0057 0.0725 0.0425
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0057 0.0725 0.0425
Brugia malayi hypothetical protein 0.0049 0.0555 0.1602
Loa Loa (eye worm) hypothetical protein 0.0033 0.0233 0.0629
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0185 0.3337 1
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0725 0.0165
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0821 0.246
Echinococcus granulosus geminin 0.0166 0.2953 0.8849
Brugia malayi XPG I-region family protein 0.0055 0.0682 0.1983
Schistosoma mansoni hypothetical protein 0.0057 0.0725 0.0905
Brugia malayi hypothetical protein 0.0032 0.0198 0.0525
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0821 0.1024
Echinococcus granulosus DNA repair protein complementing XP G cells 0.0163 0.2876 0.8619
Trypanosoma cruzi hypothetical protein, conserved 0.0055 0.0682 0.0537
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1947 0.5803
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0185 0.3337 0.5924
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0555 0.0295
Mycobacterium tuberculosis Conserved hypothetical protein 0.0156 0.2745 0.2727
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0467 0.0583
Schistosoma mansoni hypothetical protein 0.0414 0.8019 1
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0555 0.0101
Brugia malayi Cytochrome P450 family protein 0.0044 0.0457 0.1306
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0821 0.1024
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0555 0.1283
Echinococcus granulosus flap endonuclease 1 0.0185 0.3337 1
Plasmodium falciparum exonuclease I, putative 0.0055 0.0682 0.1679
Echinococcus multilocularis DNA repair protein complementing XP G cells 0.0163 0.2876 0.8619
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0296 0.5617 0.6846
Giardia lamblia Flap structure-specific endonuclease 0.0185 0.3337 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.0457 0.1306
Trypanosoma cruzi DNA repair protein RAD2, putative 0.0055 0.0682 0.0537
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0821 0.2404
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0467 0.14
Leishmania major DNA repair protein RAD2, putative 0.0026 0.0084 0.0106
Brugia malayi TAR-binding protein 0.0062 0.0821 0.2404
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0467 0.14
Treponema pallidum hypothetical protein 0.051 1 0.5
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0055 0.0682 0.055
Echinococcus multilocularis flap endonuclease GEN 1 0.0055 0.0682 0.2043
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.0555 0.1283
Mycobacterium ulcerans L-lactate dehydrogenase (cytochrome) LldD2 0.051 1 1
Brugia malayi Flap endonuclease-1 0.0185 0.3337 1
Schistosoma mansoni hypothetical protein 0.0033 0.0233 0.0291
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family member 0.0055 0.0682 0.085
Trypanosoma brucei exonuclease, putative 0.0055 0.0682 0.0368
Leishmania major hypothetical protein, conserved 0.0049 0.0555 0.0949
Loa Loa (eye worm) XPG I-region family protein 0.0055 0.0682 0.1983
Echinococcus granulosus tar DNA binding protein 0.0062 0.0821 0.246
Mycobacterium tuberculosis Possible L-lactate dehydrogenase (cytochrome) LldD2 0.051 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0055 0.0682 0.0537
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0185 0.3337 0.3854
Trichomonas vaginalis flap endonuclease-1, putative 0.0163 0.2876 0.8265
Trichomonas vaginalis flap endonuclease-1, putative 0.0185 0.3337 1
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0555 0.0202
Loa Loa (eye worm) hypothetical protein 0.0177 0.3176 0.9512
Mycobacterium ulcerans isopentenyl pyrophosphate isomerase 0.0183 0.3294 0.3278
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0821 0.2404

Activities

Activity type Activity value Assay description Source Reference
clogP = 4 Calculated partition coefficient (clogP) (PALLAS 2.0) ChEMBL. 10956193
ED50 (functional) = 26.2 uM kg-1 Anticonvulsant activity against audiogenic seizures in DBA/2 mice expressed as ED50 values in tonic phase ChEMBL. 10956193
ED50 (functional) = 28.4 uM kg-1 Anticonvulsant activity against audiogenic seizures in DBA/2 mice expressed as ED50 values in clonic phase ChEMBL. 10956193
Protective index (ADMET) = 2.2 Ratio between TD50 and ED50 from the clonic phase of audiogenic seizures ChEMBL. 10956193
Rm = 0.108 Relative lipophilicity of the compound expressed as Rm value ChEMBL. 10956193
TD50 (ADMET) = 63.8 uM kg-1 Toxic dose of the compound was determined in DBA/2 mice ChEMBL. 10956193

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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