Detailed information for compound 1452038

Basic information

Technical information
  • TDR Targets ID: 1452038
  • Name: (12aS)-2-butyl-6,7,12,12a-tetrahydro-3H-pyraz ino[4,3-b]$b-carboline-1,4-quinone
  • MW: 311.378 | Formula: C18H21N3O2
  • H donors: 1 H acceptors: 2 LogP: 2.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
  • InChi: 1S/C18H21N3O2/c1-2-3-8-20-11-17(22)21-10-15-13(9-16(21)18(20)23)12-6-4-5-7-14(12)19-15/h4-7,16,19H,2-3,8-11H2,1H3/t16-/m0/s1
  • InChiKey: QRXFYQWKXHDFCF-INIZCTEOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • STOCK1N-32872
  • ZINC04040821

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 guanine nucleotide binding protein G(s) subunit 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
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 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi RNA recognition motif domain containing protein 0.0142 0.4023 0.4598
Onchocerca volvulus 0.0182 0.58 1
Brugia malayi TAR-binding protein 0.0142 0.4023 0.4598
Echinococcus granulosus survival motor neuron protein 1 0.0249 0.8748 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.8748 1
Schistosoma mansoni tar DNA-binding protein 0.0142 0.4023 0.5936
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.2317 0.2483
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.2317 0.2649
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0064 0.059 0.0465
Schistosoma mansoni hypothetical protein 0.0205 0.6776 1
Echinococcus granulosus lysine specific demethylase 5A 0.0064 0.059 0.0465
Loa Loa (eye worm) hypothetical protein 0.0182 0.58 0.6555
Brugia malayi jmjC domain containing protein 0.0064 0.059 0.0675
Loa Loa (eye worm) RNA binding protein 0.0142 0.4023 0.4477
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.059 0.0465
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0193 0.022
Schistosoma mansoni tar DNA-binding protein 0.0142 0.4023 0.5936
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0142 0.4023 0.4477
Echinococcus multilocularis tar DNA binding protein 0.0142 0.4023 0.4477
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0193 0.0285
Echinococcus multilocularis lysine specific demethylase 5A 0.0064 0.059 0.0465
Schistosoma mansoni tar DNA-binding protein 0.0142 0.4023 0.5936
Echinococcus multilocularis geminin 0.0205 0.6776 0.7696
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.059 0.0871
Loa Loa (eye worm) hypothetical protein 0.0103 0.2317 0.2483
Echinococcus granulosus tar DNA binding protein 0.0142 0.4023 0.4477
Schistosoma mansoni jumonji/arid domain-containing protein 0.0064 0.059 0.0871
Echinococcus multilocularis survival motor neuron protein 1 0.0249 0.8748 1
Schistosoma mansoni hypothetical protein 0.0205 0.6776 1
Brugia malayi hypothetical protein 0.0249 0.8748 1
Schistosoma mansoni tar DNA-binding protein 0.0142 0.4023 0.5936
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0875 0.1
Schistosoma mansoni jumonji domain containing protein 0.0064 0.059 0.0871
Schistosoma mansoni tar DNA-binding protein 0.0142 0.4023 0.5936
Loa Loa (eye worm) TAR-binding protein 0.0142 0.4023 0.4477
Brugia malayi hypothetical protein 0.0182 0.58 0.663
Schistosoma mansoni hypothetical protein 0.0071 0.0875 0.1291
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0193 0.0285
Loa Loa (eye worm) hypothetical protein 0.0071 0.0875 0.0797
Brugia malayi RNA binding protein 0.0142 0.4023 0.4598
Echinococcus granulosus geminin 0.0205 0.6776 0.7696
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.2317 0.2649
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0193 0.0285
Brugia malayi jmjC domain containing protein 0.0064 0.059 0.0675
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.059 0.0465

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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