Detailed information for compound 1230998

Basic information

Technical information
  • TDR Targets ID: 1230998
  • Name: 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo ethyl]-4-methyl-[1]benzothiolo[3,2-d]pyridazi n-1-one
  • MW: 452.956 | Formula: C23H21ClN4O2S
  • H donors: 0 H acceptors: 2 LogP: 4.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)Cn1nc(C)c2c(c1=O)c1ccccc1s2
  • InChi: 1S/C23H21ClN4O2S/c1-15-22-21(18-7-2-3-8-19(18)31-22)23(30)28(25-15)14-20(29)27-11-9-26(10-12-27)17-6-4-5-16(24)13-17/h2-8,13H,9-12,14H2,1H3
  • InChiKey: URKRMWBXYPPRJJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-4-methyl-benzothiopheno[3,2-d]pyridazin-1-one
  • 2-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-4-methyl-1-benzothiopheno[3,2-d]pyridazinone
  • 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-keto-ethyl]-4-methyl-benzothiopheno[3,2-d]pyridazin-1-one
  • 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-4-methyl-[1]benzothiolo[3,2-d]pyridazin-1-one
  • E019-0017
  • NCGC00120196-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Echinococcus granulosus neuropeptide receptor A26 0.0923 0.9157 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0251 0.0027
Leishmania major hypothetical protein, conserved 0.0043 0.0251 0.0347
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0196 0.1122
Echinococcus multilocularis 0.0041 0.0225 0.0184
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0041 0.0225 0.055
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.0297 0.0264
Loa Loa (eye worm) hypothetical protein 0.0043 0.0251 0.042
Schistosoma mansoni hypothetical protein 0.0048 0.0297 0.0284
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0277 0.0241
Onchocerca volvulus 0.0099 0.0815 0.4031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0277 0.0259
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0196 0.0455
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0251 0.1568
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0251 0.0636
Trypanosoma brucei glucosidase, putative 0.0038 0.0196 0.0455
Loa Loa (eye worm) hypothetical protein 0.0104 0.0863 0.1442
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0041 0.0225 0.055
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0325 0.3104 1
Plasmodium falciparum acyl-CoA synthetase 0.0576 0.5641 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0251 0.0027
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0152 0.135 0.13
Brugia malayi Cytochrome P450 family protein 0.0041 0.0225 0.0169
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0251 0.0027
Echinococcus granulosus neuropeptide s receptor 0.0923 0.9157 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.043 0.4169 0.4035
Schistosoma mansoni hypothetical protein 0.0048 0.0297 0.0284
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0196 0.1122
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0146 0.1293 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0179 0.1622 0.1429
Loa Loa (eye worm) hypothetical protein 0.0043 0.0251 0.042
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0196 0.1122
Schistosoma mansoni acetolactate synthase 0.086 0.8518 1
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0146 0.1293 0.1092
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0041 0.0225 0.03
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0146 0.1293 1
Brugia malayi Cytochrome P450 family protein 0.0161 0.1439 0.139
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0251 0.0636
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0196 0.1122
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0196 0.1122
Echinococcus multilocularis neuropeptide receptor A26 0.0923 0.9157 1
Echinococcus multilocularis GPCR, family 2 0.0048 0.0297 0.0264
Loa Loa (eye worm) hypothetical protein 0.0147 0.1301 0.2175
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0196 0.1122
Echinococcus multilocularis geminin 0.0179 0.1627 0.1725
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.0414 0.0693
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0576 0.5641 0.5541
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0576 0.5641 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0251 0.0347
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.006 0.0414 0.0194
Brugia malayi Calcitonin receptor-like protein seb-1 0.0152 0.135 0.13
Loa Loa (eye worm) CYP4Cod1 0.006 0.0414 0.0693
Loa Loa (eye worm) hypothetical protein 0.0043 0.0251 0.042
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0325 0.3104 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0325 0.3104 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0251 0.0027
Echinococcus multilocularis lysosomal alpha glucosidase 0.0171 0.1547 0.1638
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0251 0.0195
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0251 0.0027
Loa Loa (eye worm) hypothetical protein 0.0043 0.0251 0.042
Echinococcus multilocularis muscleblind protein 0.0147 0.1301 0.1366
Mycobacterium leprae Probable lipase LipE 0.0043 0.0251 0.0027
Loa Loa (eye worm) hypothetical protein 0.0147 0.1301 0.2175
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0251 0.0027
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0196 0.1122
Loa Loa (eye worm) beta-lactamase 0.0043 0.0251 0.042
Mycobacterium ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.0146 0.1293 0.1092
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0251 0.0027
Mycobacterium tuberculosis Conserved protein 0.0043 0.0251 0.0027
Loa Loa (eye worm) cytochrome P450 0.0041 0.0225 0.0376
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0251 0.0213
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0251 0.0027
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0146 0.1293 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0251 0.1568
Schistosoma mansoni hypothetical protein 0.0041 0.0225 0.0198
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0251 0.0636
Brugia malayi cytochrome P450 0.0041 0.0225 0.0169
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.0297 0.0264
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0196 0.1122
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0325 0.3104 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.1006 1 1
Brugia malayi Muscleblind-like protein 0.0147 0.1301 0.1251
Toxoplasma gondii ABC1 family protein 0.0043 0.0251 1
Leishmania major cytochrome p450-like protein 0.0041 0.0225 0.03
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0171 0.1547 0.2588
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.1006 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0277 0.0241
Mycobacterium tuberculosis Conserved protein 0.0043 0.0251 0.0027
Schistosoma mansoni alpha-glucosidase 0.0148 0.1306 0.1475
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.1006 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0297 0.0497
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0196 0.1122
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0277 0.0241
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0576 0.5641 0.5541
Echinococcus multilocularis neuropeptide s receptor 0.0923 0.9157 1
Schistosoma mansoni alpha glucosidase 0.0038 0.0196 0.0164
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.1006 1 1
Echinococcus multilocularis muscleblind protein 1 0.0147 0.1301 0.1366
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0251 0.0229
Brugia malayi beta-lactamase family protein 0.0043 0.0251 0.0195
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0251 0.0027
Echinococcus multilocularis lysosomal alpha glucosidase 0.0171 0.1547 0.1638
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.0297 0.0264
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0196 0.7161
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0152 0.135 0.2257
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0277 0.0241
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0041 0.0225 0.055
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0196 0.1122
Mycobacterium ulcerans hypothetical protein 0.0325 0.3104 0.2945
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0196 0.1122
Entamoeba histolytica hypothetical protein 0.0038 0.0194 0.1107
Plasmodium vivax acyl-CoA synthetase, putative 0.0576 0.5641 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0146 0.1293 1
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.0414 0.0693
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0146 0.1293 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.0297 0.0264
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0196 0.0328
Echinococcus granulosus GPCR family 2 0.0048 0.0297 0.0264
Mycobacterium ulcerans beta-lactamase 0.0043 0.0251 0.0027
Echinococcus granulosus cytochrome P450 2K1 0.0041 0.0225 0.0184
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0251 0.1568
Brugia malayi N-terminal motif family protein 0.0182 0.1651 0.1603
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0041 0.0225 0.055
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0251 0.0229
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0196 0.0248
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0251 0.0213
Echinococcus granulosus lysosomal alpha glucosidase 0.0171 0.1547 0.1638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0277 0.0463
Leishmania major cytochrome p450-like protein 0.0041 0.0225 0.03
Echinococcus granulosus geminin 0.0179 0.1627 0.1725
Brugia malayi beta-lactamase 0.0043 0.0251 0.0195
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.1006 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0196 0.0455
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0325 0.3104 0.5456
Loa Loa (eye worm) hypothetical protein 0.0182 0.1651 0.276
Schistosoma mansoni hypothetical protein 0.0048 0.0297 0.0284
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0251 0.1568
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.0297 0.0497
Loa Loa (eye worm) cytochrome P450 family protein 0.0161 0.1439 0.2406
Loa Loa (eye worm) T-complex protein 1 0.0024 0.0057 0.0096
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0194 0.015
Toxoplasma gondii cytochrome p450 superfamily protein 0.0041 0.0225 0.8653
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0194 0.015
Schistosoma mansoni acetolactate synthase 0.086 0.8518 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0251 0.1568
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.1006 1 1
Treponema pallidum pyruvate oxidoreductase 0.0146 0.1293 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0251 0.0027
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0251 0.0027
Brugia malayi latrophilin 2 splice variant baaae 0.0104 0.0863 0.081
Entamoeba histolytica hypothetical protein 0.0038 0.0194 0.1107
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0146 0.1293 1
Brugia malayi Cytochrome P450 family protein 0.006 0.0414 0.0359
Brugia malayi hypothetical protein 0.0038 0.0194 0.0138
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0146 0.1293 1
Trypanosoma cruzi cytochrome P450, putative 0.006 0.0414 0.1172
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0277 0.0259
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0577 0.5651 0.945
Trypanosoma brucei cytochrome P450, putative 0.006 0.0414 0.1172
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.0297 0.0242
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2624 0.2455
Mycobacterium tuberculosis Conserved protein 0.0043 0.0251 0.0027
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0277 0.0221
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0251 0.042
Loa Loa (eye worm) hypothetical protein 0.0152 0.135 0.2257
Schistosoma mansoni hypothetical protein 0.0179 0.1627 0.1855
Trypanosoma cruzi cytochrome P450, putative 0.006 0.0414 0.1172
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0179 0.1622 0.1429
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0146 0.1293 1
Entamoeba histolytica hypothetical protein 0.0038 0.0194 0.1107
Schistosoma mansoni hypothetical protein 0.0048 0.0297 0.0284
Schistosoma mansoni alpha-glucosidase 0.0148 0.1306 0.1475
Brugia malayi Glycosyl hydrolases family 31 protein 0.0171 0.1547 0.1499
Loa Loa (eye worm) hypothetical protein 0.0043 0.0251 0.042
Loa Loa (eye worm) ILVBL protein 0.0609 0.598 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0196 0.0139
Schistosoma mansoni cytochrome P450 0.0041 0.0225 0.0198
Echinococcus granulosus muscleblind protein 0.0147 0.1301 0.1366
Schistosoma mansoni hypothetical protein 0.0038 0.0194 0.0162
Entamoeba histolytica hypothetical protein 0.0038 0.0194 0.1107
Mycobacterium ulcerans hypothetical protein 0.1006 1 1
Schistosoma mansoni hypothetical protein 0.0179 0.1627 0.1855
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0251 0.0027
Brugia malayi beta-lactamase family protein 0.0043 0.0251 0.0195
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0196 0.0152
Loa Loa (eye worm) hypothetical protein 0.0043 0.0251 0.042
Brugia malayi Latrophilin receptor protein 2 0.0048 0.0297 0.0242
Brugia malayi Cytochrome P450 family protein 0.006 0.0414 0.0359
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0277 0.0259
Trichomonas vaginalis esterase, putative 0.0043 0.0251 0.1568
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0196 0.0152
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0182 0.1651 1
Schistosoma mansoni hypothetical protein 0.0104 0.0863 0.0952
Mycobacterium ulcerans acetolactate synthase 0.0576 0.5641 0.5541
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0194 0.0162
Leishmania major cytochrome p450-like protein 0.006 0.0414 0.0639

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

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

No literature references available for this target.

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