Detailed information for compound 1251163

Basic information

Technical information
  • TDR Targets ID: 1251163
  • Name: (4-methylpiperazin-1-yl)-(3-pyrrolidin-1-ylsu lfonylphenyl)methanone hydrochloride
  • MW: 373.898 | Formula: C16H24ClN3O3S
  • H donors: 0 H acceptors: 3 LogP: 1.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)N1CCCC1.Cl
  • InChi: 1S/C16H23N3O3S.ClH/c1-17-9-11-18(12-10-17)16(20)14-5-4-6-15(13-14)23(21,22)19-7-2-3-8-19;/h4-6,13H,2-3,7-12H2,1H3;1H
  • InChiKey: BBTWAWUQBOJCKL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-methyl-1-piperazinyl)-(3-1-pyrrolidinylsulfonylphenyl)methanone hydrochloride
  • T0504-9879

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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0074 0.0086
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.006 0.0069
Leishmania major acetyl-CoA carboxylase, putative 0.0778 0.8003 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.017 0.0206
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0133 0.1121 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.017 0.0206
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0067 0.042 0.0536
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.0892 0.1157
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0296 0.2867 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0105 0.0831 0.2449
Trichomonas vaginalis set domain proteins, putative 0.0273 0.2624 1
Brugia malayi Pre-SET motif family protein 0.0034 0.0074 0.0089
Brugia malayi latrophilin 2 splice variant baaae 0.0076 0.0517 0.0664
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0105 0.01
Schistosoma mansoni hypothetical protein 0.0035 0.0081 0.0095
Loa Loa (eye worm) hypothetical protein 0.0035 0.0081 0.0106
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0296 0.0363
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0296 0.2867 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0296 0.2867 0.3442
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0076 0.0088
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0105 0.0831 0.1032
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0105 0.0831 0.2449
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0105 0.0125
Loa Loa (eye worm) hypothetical protein 0.0035 0.0076 0.0099
Schistosoma mansoni hypothetical protein 0.0076 0.0517 0.064
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Schistosoma mansoni jumonji domain containing protein 0.009 0.0669 0.083
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0133 0.1121 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0105 0.0831 0.1413
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0076 0.0099
Schistosoma mansoni jumonji/arid domain-containing protein 0.0042 0.0154 0.0186
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.267 0.9272
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0105 0.0831 0.0843
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0296 0.029
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0105 0.0831 0.1413
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0296 0.2867 0.5771
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0563 0.5711 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0074 0.0086
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0105 0.0831 0.0843
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0076 0.0004
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0296 0.2868 0.3579
Leishmania major carboxylase, putative 0.0296 0.2867 0.3442
Trypanosoma cruzi acetyl-CoA carboxylase 0.0481 0.4843 1
Onchocerca volvulus 0.0043 0.017 0.0629
Echinococcus granulosus GPCR family 2 0.0035 0.0081 0.0095
Echinococcus multilocularis muscleblind protein 1 0.0155 0.1364 0.1359
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0074 0.0068
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0296 0.2867 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0067 0.042 0.0611
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0081 0.0099
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0067 0.042 0.0929
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.017 0.0221
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0778 0.8003 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0105 0.0831 0.2449
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0081 0.0076
Loa Loa (eye worm) hypothetical protein 0.0028 0.0005 0.0007
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0296 0.0383
Brugia malayi Bromodomain containing protein 0.0035 0.0076 0.0092
Echinococcus multilocularis jumonji domain containing protein 0.0048 0.0221 0.0216
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0296 0.2867 0.5771
Brugia malayi hypothetical protein 0.0037 0.0105 0.013
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0074 0.0086
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0778 0.8003 1
Toxoplasma gondii ABC1 family protein 0.0043 0.017 0.0121
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0296 0.0363
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0296 0.0376
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0105 0.0831 0.0954
Schistosoma mansoni acetyl-CoA carboxylase 0.0778 0.8003 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.017 0.0206
Echinococcus multilocularis peregrin 0.0035 0.0076 0.0071
Echinococcus granulosus lysine specific demethylase 5A 0.0042 0.0154 0.0186
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0067 0.042 0.0615
Schistosoma mansoni hypothetical protein 0.0035 0.0081 0.0095
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0105 0.0831 0.2449
Echinococcus multilocularis lysine specific demethylase 5A 0.0042 0.0154 0.0149
Brugia malayi Carboxyl transferase domain containing protein 0.075 0.7713 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0296 0.2867 0.3577
Brugia malayi Pre-SET motif family protein 0.024 0.227 0.2938
Schistosoma mansoni aspartate carbamoyltransferase 0.0067 0.042 0.0519
Toxoplasma gondii pyruvate carboxylase 0.0296 0.2867 0.3522
Loa Loa (eye worm) beta-lactamase 0.0043 0.017 0.0221
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0076 0.0003
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0105 0.0831 0.2449
Brugia malayi jmjC domain containing protein 0.0042 0.0154 0.0193
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0067 0.042 0.0519
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0081 0.0095
Loa Loa (eye worm) jmjC domain-containing protein 0.0072 0.047 0.061
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0105 0.0831 0.2449
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0296 0.2867 1
Echinococcus granulosus jumonji domain containing protein 0.0048 0.0221 0.027
Brugia malayi beta-lactamase family protein 0.0043 0.017 0.0214
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0114 0.0918 0.0913
Loa Loa (eye worm) hypothetical protein 0.0155 0.1364 0.1769
Onchocerca volvulus 0.0043 0.017 0.0629
Leishmania major carbamoyl-phosphate synthase, putative 0.0067 0.042 0.032
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0105 0.0125
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0296 0.0363
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0005 0.0007
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.0892 0.1151
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0105 0.0831 0.1676
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0296 0.029
Schistosoma mansoni pyruvate carboxylase 0.0296 0.2867 0.3577
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0076 0.0071
Brugia malayi jmjC domain containing protein 0.0114 0.0918 0.1184
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Echinococcus multilocularis GPCR, family 2 0.0035 0.0081 0.0076
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0296 0.2867 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.075 0.7713 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0081 0.0106
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0081 0.0095
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0778 0.8003 0.8002
Schistosoma mansoni hypothetical protein 0.0035 0.0081 0.0095
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0105 0.0831 0.2449
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0105 0.0831 0.2449
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0074 0.0086
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0296 0.2867 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0105 0.0831 0.0843
Brugia malayi beta-lactamase 0.0043 0.017 0.0214
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0296 0.2868 0.3579
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.024 0.227 0.2943
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0105 0.0831 0.2449
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0081 0.0099
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0105 0.0831 0.2449
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0105 0.0831 0.0825
Onchocerca volvulus 0.0034 0.0074 0.0261
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0296 0.0363
Schistosoma mansoni jumonji/arid domain-containing protein 0.0042 0.0154 0.0186
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0563 0.5711 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0076 0.0088
Chlamydia trachomatis biotin carboxylase 0.0269 0.2576 1
Schistosoma mansoni hypothetical protein 0.0035 0.0081 0.0095
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0105 0.0831 0.1032
Echinococcus granulosus muscleblind protein 0.0155 0.1364 0.1699
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0114 0.0918 0.1141
Loa Loa (eye worm) hypothetical protein 0.0034 0.0074 0.0096
Toxoplasma gondii carbamoylphosphate synthetase 0.0067 0.042 0.0437
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0081 0.0076
Loa Loa (eye worm) hypothetical protein 0.0076 0.0517 0.067
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0005 0.0007
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.0892 0.1151
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0296 0.2867 0.2863
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0296 0.0363
Plasmodium vivax hypothetical protein, conserved 0.0043 0.017 0.0171
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0296 0.2867 1
Brugia malayi PHD-finger family protein 0.0035 0.0076 0.0092
Onchocerca volvulus 0.0273 0.2624 1
Echinococcus granulosus peregrin 0.0035 0.0076 0.0088
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0778 0.8003 1
Echinococcus multilocularis muscleblind protein 0.0155 0.1364 0.1359
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0067 0.042 0.032
Loa Loa (eye worm) jmjC domain-containing protein 0.0042 0.0154 0.02
Loa Loa (eye worm) hypothetical protein 0.0111 0.0892 0.1157
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0296 0.2867 0.3442
Mycobacterium ulcerans pyruvate carboxylase 0.0296 0.2867 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0105 0.0831 0.1413
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.017 0.0214
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0074 0.0068
Onchocerca volvulus 0.0043 0.017 0.0629
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0105 0.0831 0.2449
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0296 0.2867 0.3442
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0076 0.0003
Trypanosoma brucei acetyl-CoA carboxylase 0.0778 0.8003 1
Schistosoma mansoni hypothetical protein 0.0035 0.0076 0.0088
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0067 0.042 0.0536
Schistosoma mansoni hypothetical protein 0.0037 0.0105 0.0125
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.017 0.0165
Onchocerca volvulus Alhambra homolog 0.0035 0.0076 0.027
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0067 0.042 0.0519
Loa Loa (eye worm) hypothetical protein 0.0155 0.1364 0.1769
Loa Loa (eye worm) hypothetical protein 0.0043 0.017 0.0221
Loa Loa (eye worm) hypothetical protein 0.0059 0.0341 0.0442
Brugia malayi Muscleblind-like protein 0.0155 0.1364 0.1763
Brugia malayi beta-lactamase family protein 0.0043 0.017 0.0214
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0074 0.0086
Trypanosoma brucei unspecified product 0.0195 0.1784 0.206

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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