Detailed information for compound 1330932

Basic information

Technical information
  • TDR Targets ID: 1330932
  • Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chloro phenyl)-6-oxopyridazin-1-yl]acetamide
  • MW: 397.812 | Formula: C20H16ClN3O4
  • H donors: 1 H acceptors: 2 LogP: 2.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1ccc(=O)n(n1)CC(=O)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C20H16ClN3O4/c21-15-4-2-14(3-5-15)16-6-8-20(26)24(23-16)11-19(25)22-10-13-1-7-17-18(9-13)28-12-27-17/h1-9H,10-12H2,(H,22,25)
  • InChiKey: QFYXUBCJTJSYJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxo-pyridazin-1-yl]acetamide
  • N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxo-1-pyridazinyl]acetamide
  • N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-keto-pyridazin-1-yl]acetamide
  • N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-chlorophenyl)-6-oxo-pyridazin-1-yl]ethanamide
  • MLS000522824
  • SMR000128090

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi nuclear hormone receptor 0.0012 0.0095 0.0071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0095 0.0231
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0095 0.0231
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0245 0.0222
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0095 0.0231
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0095 0.0231
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0095 0.0071
Brugia malayi ecdysteroid receptor 0.0012 0.0095 0.0071
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0095 0.0071
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0095 0.0231
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0024 0.0058
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0686 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0095 0.0071
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1839 0.1819
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.7132
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0686 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0095 0.0071
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.4103 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0095 0.0071
Loa Loa (eye worm) hypothetical protein 0.0048 0.1839 0.1819
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0095 0.0231
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0024 0.0058
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0095 0.0071
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1101 0.108
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0036 0.0088
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0095 0.0231
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0686 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0095 0.0071
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0095 0.0071
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0095 0.0071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0095 0.0071
Schistosoma mansoni dep domain containing protein 0.0011 0.0024 0.0058
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0095 0.0231
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0095 0.0071
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0024 0.0058
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.7132
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0686 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0095 0.0071
Schistosoma mansoni hypothetical protein 0.0011 0.0036 0.0088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.4103 1
Schistosoma mansoni hypothetical protein 0.0015 0.0245 0.0597
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0095 0.0071
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0024 0.0058
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0024 0.0058
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0095 0.0231
Loa Loa (eye worm) hypothetical protein 0.0024 0.0686 0.0664
Schistosoma mansoni hypothetical protein 0.0033 0.1101 0.2683
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0095 0.0231
Brugia malayi hypothetical protein 0.0016 0.0268 0.0245
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0024 0.0058
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0095 0.0071
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0095 0.0231
Echinococcus granulosus tar DNA binding protein 0.0071 0.2926 0.7132
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0095 0.0071
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0095 0.0231
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0245 0.0222
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0095 0.0071
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0095 0.0071
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0095 0.0231
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0024 0.0058
Loa Loa (eye worm) hypothetical protein 0.0015 0.0245 0.0222
Loa Loa (eye worm) hypothetical protein 0.0012 0.0095 0.0071
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0095 0.0231
Loa Loa (eye worm) hypothetical protein 0.0012 0.0095 0.0071
Onchocerca volvulus 0.0012 0.0095 0.0071
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1839 0.1819
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.4103 1
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0686 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2926 0.2909
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0245 0.0597
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0245 0.0597
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0095 0.0071
Brugia malayi steroid hormone receptor 0.0012 0.0095 0.0071
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0095 0.0231
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0024 0.0058
Schistosoma mansoni hypothetical protein 0.0015 0.0245 0.0597
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.4103 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0095 0.0071
Leishmania major hypothetical protein, conserved 0.0024 0.0686 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0024 0.0058
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0095 0.0231
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0095 0.0231
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0095 0.0231
Schistosoma mansoni hypothetical protein 0.0015 0.0245 0.0597
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0095 0.0071
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.7132
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0095 0.0071
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0095 0.0231
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.4103 0.4089
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0095 0.0071
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0095 0.0071
Loa Loa (eye worm) hypothetical protein 0.0033 0.1101 0.108
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0095 0.0231
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.4103 0.4089
Loa Loa (eye worm) hypothetical protein 0.0012 0.0095 0.0071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0095 0.0071
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.7132
Brugia malayi RNA binding protein 0.0071 0.2926 0.2909
Schistosoma mansoni dishevelled 0.0011 0.0024 0.0058
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0095 0.0071
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0036 0.0088
Loa Loa (eye worm) RNA binding protein 0.0071 0.2926 0.2909
Loa Loa (eye worm) hypothetical protein 0.0012 0.0095 0.0071
Loa Loa (eye worm) hypothetical protein 0.0012 0.0095 0.0071
Brugia malayi nuclear receptor NHR-88 0.0012 0.0095 0.0071
Loa Loa (eye worm) hypothetical protein 0.0012 0.0095 0.0071
Echinococcus granulosus GPCR family 2 0.0015 0.0245 0.0597
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2926 0.2909
Schistosoma mansoni hypothetical protein 0.0015 0.0245 0.0597
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0095 0.0071
Brugia malayi hypothetical protein 0.0024 0.0686 0.0664
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0095 0.0071
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0095 0.0231
Schistosoma mansoni coup transcription factor 0.0012 0.0095 0.0231
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.4103 1
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2926 0.7132
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1839 0.1819
Brugia malayi TAR-binding protein 0.0071 0.2926 0.2909
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.4103 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0095 0.0231
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0245 0.0597
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0095 0.0231
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0095 0.0231
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0095 0.0231
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0024 0.0058
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0095 0.0231
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0095 0.0231
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0245 0.0222
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0686 0.5
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2926 0.2909
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0095 0.0071
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0024 0.0058
Echinococcus multilocularis GPCR, family 2 0.0015 0.0245 0.0597
Schistosoma mansoni dishevelled 0.0011 0.0024 0.0058
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0095 0.0231
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0095 0.0231
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0024 0.0058
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0095 0.0231
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.4103 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0245 0.0597
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0095 0.0071
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0686 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0024 0.0058
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2926 0.7132

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2617 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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