Detailed information for compound 1292381

Basic information

Technical information
  • TDR Targets ID: 1292381
  • Name: 3-(3,4-dimethoxyphenyl)-7-[4-(2-fluorophenyl) piperazin-1-yl]-2,5-dimethylpyrazolo[1,5-a]py rimidine
  • MW: 461.531 | Formula: C26H28FN5O2
  • H donors: 0 H acceptors: 2 LogP: 4.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1c(C)nn2c1nc(C)cc2N1CCN(CC1)c1ccccc1F
  • InChi: 1S/C26H28FN5O2/c1-17-15-24(31-13-11-30(12-14-31)21-8-6-5-7-20(21)27)32-26(28-17)25(18(2)29-32)19-9-10-22(33-3)23(16-19)34-4/h5-10,15-16H,11-14H2,1-4H3
  • InChiKey: OOZRSTBCLFRNHS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3,4-dimethoxyphenyl)-7-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
  • 3-(3,4-dimethoxyphenyl)-7-[4-(2-fluorophenyl)-1-piperazinyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine
  • C700-1017
  • NCGC00112118-01

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
Brugia malayi TAR-binding protein 0.0067 0.0659 0.1552
Echinococcus multilocularis GPCR, family 2 0.0081 0.0828 0.0828
Brugia malayi MH2 domain containing protein 0.0025 0.0165 0.0389
Plasmodium vivax glutathione reductase, putative 0.005 0.0463 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.1228 0.3734
Echinococcus granulosus smad 0.0025 0.0165 0.0274
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0439 0.1033
Brugia malayi MH1 domain containing protein 0.0025 0.0165 0.0389
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0109 0.116 0.1923
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0435 0.384
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0073 0.0173
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0383 0.3291
Echinococcus multilocularis Smad4 0.0025 0.0165 0.0165
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0439 0.0727
Mycobacterium ulcerans hypothetical protein 0.0043 0.0383 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0383 1
Onchocerca volvulus 0.0043 0.0383 0.1925
Schistosoma mansoni hypothetical protein 0.0081 0.0828 0.1372
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.07 0.07
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0081 0.0828 0.1372
Brugia malayi Thioredoxin reductase 0.005 0.0463 0.1091
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0439 0.0727
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.1014 1
Schistosoma mansoni smad 0.0025 0.0165 0.0274
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0383 0.3291
Schistosoma mansoni hypothetical protein 0.0109 0.116 0.1923
Loa Loa (eye worm) hypothetical protein 0.0043 0.0383 0.0902
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0127 0.138 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0073 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0165 0.0274
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0463 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.1014 0.2387
Brugia malayi beta-lactamase family protein 0.0043 0.0383 0.0902
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0439 0.0727
Brugia malayi beta-lactamase 0.0043 0.0383 0.0902
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0439 0.0439
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0439 0.1033
Brugia malayi MH1 domain containing protein 0.0014 0.0032 0.0075
Echinococcus granulosus geminin 0.0519 0.6035 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0383 0.0902
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0127 0.138 0.4225
Entamoeba histolytica hypothetical protein 0.0109 0.116 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0383 0.1001
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0115 0.1228 0.8476
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0073 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.1228 0.3734
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0073 0.0073
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.07 0.1647
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0383 0.0635
Brugia malayi glutathione reductase 0.005 0.0463 0.1091
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0256 0.2906 0.6841
Mycobacterium tuberculosis Probable reductase 0.0115 0.1228 0.3734
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0383 0.0635
Brugia malayi N-terminal motif family protein 0.0179 0.199 0.4684
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0165 0.0274
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0073 0.0122
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0383 0.3291
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.07 0.6659
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0659 0.1552
Loa Loa (eye worm) transcription factor SMAD2 0.0369 0.4248 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.1014 0.1014
Loa Loa (eye worm) nuclear factor I 0.0014 0.0032 0.0075
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.1014 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.0659 0.1552
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0439 0.0439
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0463 0.4146
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0349 0.0349
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0073 0.0122
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0383 0.3291
Loa Loa (eye worm) hypothetical protein 0.0043 0.0383 0.0902
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0165 0.0389
Brugia malayi hypothetical protein 0.0109 0.116 0.2732
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.1014 0.168
Schistosoma mansoni transcription factor LCR-F1 0.0109 0.116 0.1923
Loa Loa (eye worm) hypothetical protein 0.0256 0.2906 0.6841
Toxoplasma gondii ABC1 family protein 0.0043 0.0383 0.7938
Loa Loa (eye worm) beta-lactamase 0.0043 0.0383 0.0902
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0073 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0369 0.4248 1
Entamoeba histolytica hypothetical protein 0.0109 0.116 1
Brugia malayi latrophilin 2 splice variant baaae 0.0175 0.1944 0.4577
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0013 0.0018 0.0044
Schistosoma mansoni kinase 0.0049 0.045 0.0745
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.07 0.1159
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0383 0.3291
Schistosoma mansoni hypothetical protein 0.0081 0.0828 0.1372
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0659 0.1552
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0659 0.1092
Schistosoma mansoni hypothetical protein 0.0081 0.0828 0.1372
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.1228 0.3734
Leishmania major hypothetical protein, conserved 0.0043 0.0383 0.3291
Mycobacterium tuberculosis Conserved protein 0.0043 0.0383 0.1001
Mycobacterium ulcerans beta-lactamase 0.0043 0.0383 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0383 0.0383
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0165 0.0389
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.1014 0.2387
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0383 0.0635
Schistosoma mansoni Smad4 0.0025 0.0165 0.0274
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0349 0.0578
Schistosoma mansoni smad1 5 8 and 0.0025 0.0165 0.0274
Loa Loa (eye worm) hypothetical protein 0.0175 0.1944 0.4577
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.1014 1
Toxoplasma gondii thioredoxin reductase 0.005 0.0463 1
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0463 0.1091
Echinococcus multilocularis smad 0.0025 0.0165 0.0165
Loa Loa (eye worm) hypothetical protein 0.0081 0.0828 0.195
Schistosoma mansoni smad1 5 8 and 0.0025 0.0165 0.0274
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0383 0.3291
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0165 0.0165
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0383 0.0902
Schistosoma mansoni hypothetical protein 0.0519 0.6035 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0081 0.0828 0.0828
Echinococcus granulosus tar DNA binding protein 0.0067 0.0659 0.1092
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.07 0.1159
Leishmania major trypanothione reductase 0.005 0.0463 0.4146
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0081 0.0828 0.0828
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.1014 0.5096
Loa Loa (eye worm) glutathione reductase 0.005 0.0463 0.1091
Schistosoma mansoni hypothetical protein 0.0081 0.0828 0.1372
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.1014 1
Schistosoma mansoni hypothetical protein 0.0519 0.6035 1
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.1014 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0256 0.2906 0.6841
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0659 0.1092
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3166 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0659 0.1092
Entamoeba histolytica hypothetical protein 0.0109 0.116 1
Brugia malayi beta-lactamase family protein 0.0043 0.0383 0.0902
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0383 0.1001
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0383 0.1001
Brugia malayi MH1 domain containing protein 0.0014 0.0032 0.0075
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.1014 1
Brugia malayi MH1 domain containing protein 0.0025 0.0165 0.0389
Schistosoma mansoni smad1 5 8 and 0.0025 0.0165 0.0274
Loa Loa (eye worm) hypothetical protein 0.0043 0.0383 0.0902
Loa Loa (eye worm) Smad1 0.0025 0.0165 0.0389
Loa Loa (eye worm) hypothetical protein 0.0043 0.0383 0.0902
Plasmodium falciparum thioredoxin reductase 0.005 0.0463 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0383 0.0902
Loa Loa (eye worm) hypothetical protein 0.0043 0.0383 0.0902
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0463 0.0768
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.07 0.6659
Trichomonas vaginalis esterase, putative 0.0043 0.0383 0.3291
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0435 0.384
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0081 0.0828 0.1372
Brugia malayi Smad1 0.0025 0.0165 0.0389
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0659 0.1552
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0383 0.7938
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.1014 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0383 0.1001
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.07 0.1647
Plasmodium falciparum glutathione reductase 0.005 0.0463 1
Entamoeba histolytica hypothetical protein 0.0109 0.116 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0383 0.3291
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.0463 0.1261
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0659 0.0659
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.1014 1
Treponema pallidum NADH oxidase 0.0017 0.0073 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0165 0.0165
Giardia lamblia Kinase, PLK 0.0097 0.1014 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.1014 1
Brugia malayi MH2 domain containing protein 0.0369 0.4248 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0127 0.138 0.4225
Echinococcus multilocularis geminin 0.0519 0.6035 0.6035
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0081 0.0828 0.195
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0383 0.1001
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.1014 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0659 0.1092
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0383 0.1001
Loa Loa (eye worm) latrophilin receptor protein 2 0.0081 0.0828 0.195
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0383 0.1001
Entamoeba histolytica serine/threonine protein kinase, putative 0.0097 0.1014 0.6822
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0383 0.3291
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0013 0.0018 0.0044
Echinococcus granulosus Smad4 0.0025 0.0165 0.0274
Trypanosoma brucei trypanothione reductase 0.005 0.0463 0.4146
Loa Loa (eye worm) hypothetical protein 0.0179 0.199 0.4684
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0165 0.0274
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0383 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0383 0.1001
Schistosoma mansoni hypothetical protein 0.0175 0.1944 0.3222
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0659 0.1092
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.07 0.6659
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0383 0.1001
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.1228 0.3734
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.1228 0.3734
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.1014 0.168
Onchocerca volvulus 0.0043 0.0383 0.1925
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0439 0.0727
Trypanosoma brucei polo-like protein kinase 0.0097 0.1014 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0439 0.0727
Brugia malayi RNA binding protein 0.0067 0.0659 0.1552
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.138 0.4225
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0463 0.0463
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0383 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0179 0.199 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0032 0.0075
Onchocerca volvulus 0.0043 0.0383 0.1925
Echinococcus granulosus GPCR family 2 0.0081 0.0828 0.1372
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0109 0.116 0.116
Brugia malayi Latrophilin receptor protein 2 0.0081 0.0828 0.195
Brugia malayi MH2 domain containing protein 0.0025 0.0165 0.0389
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0256 0.2906 0.6841
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.07 0.6659

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 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

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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