Detailed information for compound 1550280

Basic information

Technical information
  • TDR Targets ID: 1550280
  • Name: 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2 -oxoethyl]-3-methyl-1-phenylpyrazolo[4,5-e][1 ,4]thiazin-5-one
  • MW: 475.606 | Formula: C26H29N5O2S
  • H donors: 0 H acceptors: 3 LogP: 4.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1cccc(c1C)C)CN1C(=O)CSc2c1c(C)nn2c1ccccc1
  • InChi: 1S/C26H29N5O2S/c1-18-8-7-11-22(19(18)2)28-12-14-29(15-13-28)23(32)16-30-24(33)17-34-26-25(30)20(3)27-31(26)21-9-5-4-6-10-21/h4-11H,12-17H2,1-3H3
  • InChiKey: PRBRKHRZMHYEGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxo-ethyl]-3-methyl-1-phenyl-pyrazolo[4,5-e][1,4]thiazin-5-one
  • 4-[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]-3-methyl-1-phenyl-5-pyrazolo[4,5-e][1,4]thiazinone
  • 4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-keto-ethyl]-3-methyl-1-phenyl-pyrazolo[4,5-e][1,4]thiazin-5-one
  • G279-0236
  • NCGC00130306-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum thioredoxin reductase 0.0055 0.0253 0.7184
Echinococcus granulosus GPCR family 2 0.0083 0.0452 0.0452
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0125 0.0749 0.2279
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0253 0.0893
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0139 0.0848 0.2579
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.004 0.004
Schistosoma mansoni hypothetical protein 0.1435 1 1
Echinococcus granulosus Aminotransferase class III 0.0069 0.0352 0.0352
Echinococcus multilocularis ornithine aminotransferase 0.0069 0.0352 0.0352
Brugia malayi Smad1 0.0025 0.004 0.0166
Plasmodium falciparum ornithine aminotransferase 0.0069 0.0352 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0253 0.0253
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0069 0.0352 0.1071
Brugia malayi Latrophilin receptor protein 2 0.0083 0.0452 0.1864
Mycobacterium tuberculosis Probable dehydrogenase 0.0125 0.0749 0.2279
Mycobacterium ulcerans hypothetical protein 0.0485 0.3288 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0452 0.1727
Loa Loa (eye worm) hypothetical protein 0.0033 0.0096 0.0233
Mycobacterium tuberculosis Probable aminotransferase 0.0485 0.3288 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0139 0.0848 0.2579
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0262 0.1719 0.7037
Schistosoma mansoni lamin 0.0033 0.0096 0.0096
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0069 0.0352 0.1071
Echinococcus granulosus ornithine aminotransferase 0.0069 0.0352 0.0352
Loa Loa (eye worm) hypothetical protein 0.0032 0.0092 0.0216
Loa Loa (eye worm) transcription factor SMAD2 0.0362 0.2426 1
Plasmodium falciparum glutathione reductase 0.0055 0.0253 0.7184
Brugia malayi MH1 domain containing protein 0.0025 0.004 0.0166
Echinococcus multilocularis smad 0.0025 0.004 0.004
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.004 0.004
Echinococcus multilocularis musashi 0.0033 0.0096 0.0096
Schistosoma mansoni hypothetical protein 0.0179 0.1133 0.1133
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0125 0.0749 0.2279
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0485 0.3288 1
Leishmania major trypanothione reductase 0.0055 0.0253 1
Schistosoma mansoni glutaminase 0.0317 0.2105 0.2105
Mycobacterium tuberculosis Probable reductase 0.0125 0.0749 0.2279
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0069 0.0352 0.1071
Plasmodium vivax glutathione reductase, putative 0.0055 0.0253 0.7184
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0262 0.1719 0.7086
Echinococcus multilocularis lamin 0.0033 0.0096 0.0096
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0083 0.0452 0.0452
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0125 0.0749 0.2279
Schistosoma mansoni hypothetical protein 0.0083 0.0452 0.0452
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0096 0.0233
Mycobacterium ulcerans glutaminase 0.0317 0.2105 0.6402
Echinococcus multilocularis Smad4 0.0025 0.004 0.004
Plasmodium vivax ornithine aminotransferase, putative 0.0069 0.0352 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.016 0.016
Schistosoma mansoni intermediate filament proteins 0.0033 0.0096 0.0096
Echinococcus multilocularis ornithine aminotransferase 0.0069 0.0352 0.0352
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0485 0.3288 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0485 0.3288 1
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0069 0.0352 0.1071
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0096 0.0395
Echinococcus multilocularis geminin 0.1435 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0055 0.0253 0.077
Schistosoma mansoni hypothetical protein 0.0042 0.016 0.016
Schistosoma mansoni hypothetical protein 0.1435 1 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0069 0.0352 1
Brugia malayi Thioredoxin reductase 0.0055 0.0253 0.1044
Schistosoma mansoni hypothetical protein 0.0083 0.0452 0.0452
Schistosoma mansoni hypothetical protein 0.0083 0.0452 0.0452
Toxoplasma gondii thioredoxin reductase 0.0055 0.0253 0.7184
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0096 0.0233
Brugia malayi intermediate filament protein 0.0033 0.0096 0.0395
Brugia malayi glutathione reductase 0.0055 0.0253 0.1044
Echinococcus granulosus lamin 0.0033 0.0096 0.0096
Loa Loa (eye worm) glutaminase 0.0317 0.2105 0.8657
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.016 0.016
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.004 0.004
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.0848 0.2579
Onchocerca volvulus 0.0033 0.0096 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.016 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.016 0.016
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0069 0.0352 0.0352
Brugia malayi latrophilin 2 splice variant baaae 0.0179 0.1133 0.4669
Echinococcus granulosus Smad4 0.0025 0.004 0.004
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0069 0.0352 0.1071
Giardia lamblia NADH oxidase lateral transfer candidate 0.0019 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0083 0.0452 0.1864
Loa Loa (eye worm) hypothetical protein 0.0262 0.1719 0.7037
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0253 0.7184
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0083 0.0452 0.0452
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0069 0.0352 0.1071
Loa Loa (eye worm) glutaminase 2 0.0317 0.2105 0.8657
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0125 0.0749 0.1352
Loa Loa (eye worm) latrophilin receptor protein 2 0.0083 0.0452 0.1727
Echinococcus multilocularis lamin dm0 0.0033 0.0096 0.0096
Echinococcus granulosus intermediate filament protein 0.0033 0.0096 0.0096
Schistosoma mansoni smad1 5 8 and 0.0025 0.004 0.004
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0253 0.0253
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0125 0.0749 0.2279
Entamoeba histolytica hypothetical protein 0.0042 0.016 0.5
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0069 0.0352 0.1071
Brugia malayi MH2 domain containing protein 0.0025 0.004 0.0166
Entamoeba histolytica hypothetical protein 0.0042 0.016 0.5
Brugia malayi MH2 domain containing protein 0.0362 0.2426 1
Onchocerca volvulus 0.0033 0.0096 0.5
Echinococcus granulosus lamin dm0 0.0033 0.0096 0.0096
Brugia malayi MH2 domain containing protein 0.0025 0.004 0.0166
Entamoeba histolytica hypothetical protein 0.0042 0.016 0.5
Treponema pallidum NADH oxidase 0.0019 0 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0485 0.3288 1
Trichomonas vaginalis glutaminase, putative 0.0317 0.2105 0.6402
Mycobacterium ulcerans acetylornithine aminotransferase 0.0069 0.0352 0.1071
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0253 1
Brugia malayi hypothetical protein 0.0042 0.016 0.0662
Loa Loa (eye worm) MH2 domain-containing protein 0.0362 0.2426 1
Schistosoma mansoni lamin 0.0033 0.0096 0.0096
Brugia malayi Calcitonin receptor-like protein seb-1 0.0262 0.1719 0.7086
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.004 0.004
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0083 0.0452 0.0452
Loa Loa (eye worm) glutathione reductase 0.0055 0.0253 0.0893
Echinococcus multilocularis GPCR, family 2 0.0083 0.0452 0.0452
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0069 0.0352 0.1453
Brugia malayi MH1 domain containing protein 0.0025 0.004 0.0166
Echinococcus granulosus smad 0.0025 0.004 0.004
Schistosoma mansoni smad 0.0025 0.004 0.004
Schistosoma mansoni hypothetical protein 0.0083 0.0452 0.0452
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0179 0.1133 0.4579
Trypanosoma brucei trypanothione reductase 0.0055 0.0253 1
Schistosoma mansoni Smad4 0.0025 0.004 0.004
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0069 0.0352 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0069 0.0352 1
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0069 0.0352 0.1071
Mycobacterium ulcerans L-lysine aminotransferase 0.0069 0.0352 0.1071
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0139 0.0848 0.1688
Schistosoma mansoni smad1 5 8 and 0.0025 0.004 0.004
Echinococcus multilocularis Aminotransferase class III 0.0069 0.0352 0.0352
Schistosoma mansoni smad1 5 8 and 0.0025 0.004 0.004
Brugia malayi glutaminase DH11.1 0.0317 0.2105 0.8679
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0083 0.0452 0.0452

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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