Detailed information for compound 1231409

Basic information

Technical information
  • TDR Targets ID: 1231409
  • Name: BAS 00338229
  • MW: 366.437 | Formula: C19H18N4O2S
  • H donors: 0 H acceptors: 3 LogP: 2.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1c2c3CC(C)(C)OCc3sc2n2c(n1Cc1ccccc1)nnc2
  • InChi: 1S/C19H18N4O2S/c1-19(2)8-13-14(10-25-19)26-17-15(13)16(24)22(18-21-20-11-23(17)18)9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
  • InChiKey: BJBAOFXDJHCVPW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-Benzyl-7,7-dimethyl-6,9-dihydro-4H,7H-8-oxa-10-thia-2,3,4,10b-tetraaza-cyclopenta[a]fluoren-5-one
  • MLS000068312
  • Oprea1_130219
  • AG-690/34865037
  • EU-0044801
  • Oprea1_707053
  • SMR000008648
  • TimTec1_006849
  • ZINC00820778

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
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 neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 %
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
Schistosoma mansoni hypothetical protein 0.0139 0.1755 0.6684
Onchocerca volvulus 0.0097 0.109 0.5
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0044 0.0259 0.019
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0433 0.0523
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.8362 0.835
Trichomonas vaginalis PIKK family atypical protein kinase 0.0132 0.1639 1
Brugia malayi TAR-binding protein 0.0192 0.2591 0.3632
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0132 0.1639 0.2261
Trichomonas vaginalis PIKK family atypical protein kinase 0.0105 0.1214 0.7408
Schistosoma mansoni hypothetical protein 0.0111 0.1314 0.4935
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0433 0.0365
Echinococcus multilocularis GPCR, family 2 0.0064 0.0577 0.0511
Schistosoma mansoni hypothetical protein 0.0064 0.0577 0.2012
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0259 0.1579
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0064 0.0577 0.0731
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0433 0.0365
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.0259 0.0369
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0259 0.1579
Loa Loa (eye worm) latrophilin receptor protein 2 0.0064 0.0577 0.0823
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0132 0.1639 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0113 0.1335 0.8147
Loa Loa (eye worm) hypothetical protein 0.0139 0.1755 0.2503
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.0803 0.4901
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0204 0.277 0.389
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.8362 0.835
Giardia lamblia GTOR 0.0132 0.1639 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.1107 0.6753
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.8362 0.835
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0132 0.1639 1
Echinococcus granulosus GPCR family 2 0.0064 0.0577 0.0511
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.1107 0.6753
Toxoplasma gondii target of rapamycin (TOR), putative 0.0098 0.1107 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.0791 0.4826
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.1107 0.6753
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0132 0.1639 0.6224
Brugia malayi MH2 domain containing protein 0.0473 0.7012 1
Brugia malayi latrophilin 2 splice variant baaae 0.0139 0.1755 0.2428
Schistosoma mansoni hypothetical protein 0.0064 0.0577 0.2012
Trichomonas vaginalis PIKK family atypical protein kinase 0.0071 0.0682 0.4161
Echinococcus multilocularis tar DNA binding protein 0.0192 0.2591 0.2539
Trichomonas vaginalis PIKK family atypical protein kinase 0.0105 0.1214 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0132 0.1639 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0433 0.1439
Brugia malayi Latrophilin receptor protein 2 0.0064 0.0577 0.0731
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0204 0.277 0.3951
Trichomonas vaginalis PIKK family atypical protein kinase 0.0071 0.0684 0.4171
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0055 0.0425 0.1204
Loa Loa (eye worm) phosphatidylinositol 3 0.0132 0.1639 0.2338
Loa Loa (eye worm) MH1 domain-containing protein 0.0032 0.007 0.01
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0132 0.1639 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0911 0.5555
Loa Loa (eye worm) transcription factor SMAD2 0.0473 0.7012 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.109 0.1555
Schistosoma mansoni hypothetical protein 0.0064 0.0577 0.2012
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0064 0.0577 0.0511
Loa Loa (eye worm) RNA binding protein 0.0192 0.2591 0.3695
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0105 0.1216 0.6934
Loa Loa (eye worm) Smad1 0.0032 0.007 0.01
Loa Loa (eye worm) hypothetical protein 0.0064 0.0577 0.0823
Trypanosoma cruzi target of rapamycin kinase 3 0.0105 0.1216 0.6934
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2591 1
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2591 1
Schistosoma mansoni hypothetical protein 0.0064 0.0577 0.2012
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.0803 0.4901
Loa Loa (eye worm) TAR-binding protein 0.0192 0.2591 0.3695
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0433 0.0365
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0433 0.0617
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0132 0.1639 0.158
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0433 0.1439
Trichomonas vaginalis PIKK family atypical protein kinase 0.0071 0.0684 0.4171
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2591 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0111 0.1314 0.1253
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0064 0.0577 0.0511
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0132 0.1639 1
Loa Loa (eye worm) hypothetical protein 0.0204 0.277 0.3951
Schistosoma mansoni transcription factor LCR-F1 0.0111 0.1314 0.4935
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0132 0.1639 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0079 0.0803 0.4901
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0433 0.1439
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0044 0.0259 0.0749
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0259 0.1579
Brugia malayi RNA recognition motif domain containing protein 0.0192 0.2591 0.3632
Echinococcus granulosus neuropeptide s receptor 0.0558 0.8362 0.835
Echinococcus granulosus tar DNA binding protein 0.0192 0.2591 0.2539
Loa Loa (eye worm) MH2 domain-containing protein 0.0032 0.007 0.01
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0192 0.2591 0.3695
Brugia malayi Calcitonin receptor-like protein seb-1 0.0204 0.277 0.389
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.1107 0.6753
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0111 0.1314 0.1253
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.1107 0.6753
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0064 0.0577 0.0511
Trichomonas vaginalis PIKK family atypical protein kinase 0.0105 0.1214 0.7408
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0132 0.1639 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0259 0.0272
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0132 0.1639 1
Brugia malayi RNA binding protein 0.0192 0.2591 0.3632
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0132 0.1639 0.158
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0259 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0088 0.0955 0.5829
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0132 0.1639 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0071 0.0684 0.4171
Brugia malayi hypothetical protein 0.0111 0.1314 0.1792
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2591 1
Schistosoma mansoni cellular tumor antigen P53 0.0097 0.109 0.4046
Trichomonas vaginalis PIKK family atypical protein kinase 0.0071 0.0682 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.1107 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0071 0.0682 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0259 0.1579
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0433 0.0365
Trichomonas vaginalis PIKK family atypical protein kinase 0.0105 0.1214 0.7408
Echinococcus multilocularis tumor protein p63 0.0662 1 1
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0044 0.0259 0.019
Loa Loa (eye worm) MH2 domain-containing protein 0.0473 0.7012 1
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0062 0.0544 0.207
Trichomonas vaginalis PIKK family atypical protein kinase 0.0105 0.1214 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.012 0.0729
Trichomonas vaginalis PIKK family atypical protein kinase 0.0098 0.1107 0.6753
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0064 0.0577 0.0511
Trichomonas vaginalis PIKK family atypical protein kinase 0.0078 0.0791 0.4826
Trichomonas vaginalis PIKK family atypical protein kinase 0.0071 0.0684 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0132 0.1639 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0105 0.1216 0.6934
Schistosoma mansoni tar DNA-binding protein 0.0192 0.2591 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 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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