Detailed information for compound 1310865

Basic information

Technical information
  • TDR Targets ID: 1310865
  • Name: (2-tert-butylpyridin-4-yl)-(4-pyrimidin-2-ylp iperazin-1-yl)methanone
  • MW: 325.408 | Formula: C18H23N5O
  • H donors: 0 H acceptors: 4 LogP: 2.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccnc(c1)C(C)(C)C)N1CCN(CC1)c1ncccn1
  • InChi: 1S/C18H23N5O/c1-18(2,3)15-13-14(5-8-19-15)16(24)22-9-11-23(12-10-22)17-20-6-4-7-21-17/h4-8,13H,9-12H2,1-3H3
  • InChiKey: HVAVGLPEMPVGJJ-UHFFFAOYSA-N  

Network

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Synonyms

  • (2-tert-butyl-4-pyridyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
  • (2-tert-butyl-4-pyridyl)-[4-(2-pyrimidinyl)-1-piperazinyl]methanone
  • SMR000076945
  • MLS000063983
  • ZINC00347163
  • 2-[4-(2-tert-butylisonicotinoyl)-1-piperazinyl]pyrimidine
  • STOCK4S-55921

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0027 0.003
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0469 0.5
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0111 0.3238 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0201 0.0174
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1429 0.7257
Brugia malayi hypothetical protein 0.0025 0.0456 0.043
Loa Loa (eye worm) hypothetical protein 0.0016 0.0138 0.0111
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0111 0.3238 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0469 0.0048
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0469 0.0478
Echinococcus granulosus tar DNA binding protein 0.0064 0.1706 0.191
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1429 0.1406
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.8933 1
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.0469 1
Echinococcus granulosus GPCR family 2 0.0016 0.0138 0.0154
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0111 0.3238 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1706 0.8665
Loa Loa (eye worm) hypothetical protein 0.0027 0.0507 0.0481
Loa Loa (eye worm) hypothetical protein 0.0023 0.0394 0.0368
Plasmodium falciparum flap endonuclease 1 0.0026 0.0469 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0201 0.5
Brugia malayi Temporarily assigned gene name protein 44 0.0027 0.0507 0.0481
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.0469 0.0048
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0469 0.0265
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1429 0.7257
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.3238 1
Brugia malayi RNA binding protein 0.0064 0.1706 0.1684
Echinococcus multilocularis GPCR, family 2 0.0016 0.0138 0.0154
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0394 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0027 0.0137
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0027 0.003
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0469 0.0525
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1237 0.1213
Loa Loa (eye worm) hypothetical protein 0.0018 0.0201 0.0174
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0138 0.0154
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0394 1
Schistosoma mansoni hypothetical protein 0.0016 0.0138 0.0701
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0138 0.0154
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0394 0.0368
Onchocerca volvulus 0.0058 0.1527 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0111 0.3238 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0027 0.003
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1429 0.16
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1429 0.1406
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0201 0.139
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0027 0.0137
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0394 0.5
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0111 0.3238 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1237 0.1213
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0027 0.003
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.3238 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1706 0.8665
Brugia malayi hypothetical protein 0.0286 0.8933 0.893
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1527 0.1504
Loa Loa (eye worm) RNA binding protein 0.0064 0.1706 0.1684
Leishmania major hypothetical protein, conserved 0.0025 0.0456 0.0217
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0469 0.0443
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.8933 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0201 0.0174
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.1969 0.2204
Mycobacterium ulcerans hypothetical protein 0.0023 0.0394 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0027 0.003
Schistosoma mansoni coup transcription factor 0.0012 0.0027 0.0137
Loa Loa (eye worm) hypothetical protein 0.0034 0.0728 0.0703
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0027 0.0137
Entamoeba histolytica hypothetical protein 0.0072 0.1969 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0394 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0394 0.0368
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0138 0.0111
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0027 0.0137
Brugia malayi hypothetical protein 0.0072 0.1969 0.1947
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0111 0.3238 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0027 0.003
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1429 0.16
Brugia malayi TAR-binding protein 0.0064 0.1706 0.1684
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0728 0.0703
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0394 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1237 0.1213
Brugia malayi hypothetical protein 0.0016 0.0163 0.0136
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0456 0.9501
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0027 0.003
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0394 0.0368
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0456 0.9501
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1429 0.16
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0027 0.003
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0027 0.003
Loa Loa (eye worm) hypothetical protein 0.0018 0.0201 0.0174
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0027 0.0137
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1706 0.8665
Onchocerca volvulus 0.0023 0.0394 0.2446
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0394 1
Entamoeba histolytica hypothetical protein 0.0072 0.1969 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0138 0.0154
Schistosoma mansoni hypothetical protein 0.0058 0.1527 0.7755
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.3238 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.8933 0.893
Schistosoma mansoni survival motor neuron protein 0.0058 0.1527 0.7755
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0027 0.0137
Loa Loa (eye worm) tumor suppressor 0.0318 1 1
Brugia malayi Flap endonuclease-1 0.0026 0.0469 0.0443
Schistosoma mansoni hypothetical protein 0.0016 0.0138 0.0701
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0111 0.3238 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0138 0.0111
Schistosoma mansoni hypothetical protein 0.0016 0.0138 0.0701
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0138 0.0111
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0027 0.003
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1706 0.8665
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.1969 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0027 0.0137
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1706 0.1684
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.3238 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0456 0.043
Brugia malayi hypothetical protein 0.0027 0.0507 0.0481
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0111 0.3238 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0394 0.0368
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0394 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0027 0.003
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0394 1
Entamoeba histolytica hypothetical protein 0.0072 0.1969 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1237 0.1213
Schistosoma mansoni hypothetical protein 0.0016 0.0138 0.0701
Trypanosoma brucei hypothetical protein 0.0111 0.3238 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0394 0.0368
Schistosoma mansoni hypothetical protein 0.0027 0.0507 0.2573
Schistosoma mansoni flap endonuclease-1 0.0023 0.0388 0.1973
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0027 0.0137
Schistosoma mansoni hypothetical protein 0.0034 0.0728 0.3699
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0027 0.0137
Trypanosoma brucei calpain-like protein, putative 0.0111 0.3238 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0027 0.003
Schistosoma mansoni hypothetical protein 0.0027 0.0507 0.2573
Echinococcus granulosus protein quaking 0.0027 0.0507 0.0567
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.1969 0.2204
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1706 0.8665
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0027 0.003
Entamoeba histolytica hypothetical protein 0.0072 0.1969 1
Echinococcus granulosus hypothetical protein 0.0027 0.0507 0.0567
Loa Loa (eye worm) hypothetical protein 0.0018 0.0201 0.0174
Trypanosoma brucei calpain, putative 0.0111 0.3238 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0027 0.0137
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0027 0.0137
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.0469 1
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0027 0.003
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0394 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0111 0.3238 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1706 0.1684
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0027 0.003
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0456 0.9501
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0027 0.003
Echinococcus multilocularis protein quaking 0.0027 0.0507 0.0567
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0138 0.0154
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0027 0.003
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1706 0.1684
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0469 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1706 0.191
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0394 1
Schistosoma mansoni hypothetical protein 0.0072 0.1969 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0027 0.003
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0027 0.0137
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0394 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1429 0.16
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0111 0.3238 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0111 0.3238 1
Echinococcus granulosus flap endonuclease 1 0.0026 0.0469 0.0525
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1429 0.7257

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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