Detailed information for compound 1417342

Basic information

Technical information
  • TDR Targets ID: 1417342
  • Name: SMR000143542
  • MW: 364.484 | Formula: C22H28N4O
  • H donors: 0 H acceptors: 3 LogP: 2.39 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
  • InChi: 1S/C22H28N4O/c1-20(2)21(3)9-10-22(20,19(27)26-13-11-25(4)12-14-26)18-17(21)23-15-7-5-6-8-16(15)24-18/h5-8H,9-14H2,1-4H3
  • InChiKey: KZHZSMWJRCBHFP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • STOCK4S-29422
  • 1,15,15-trimethyl-12-[(4-methyl-1-piperazinyl)carbonyl]-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2(11),3,4,6,8,9-hexaene
  • MLS000536905

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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 musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8181 0.8181
Echinococcus multilocularis lamin 0.0033 0.3462 0.3462
Echinococcus granulosus tar DNA binding protein 0.0064 1 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0315 0.0315
Echinococcus multilocularis lamin dm0 0.0033 0.3462 0.3462
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8181 0.8181
Brugia malayi RNA recognition motif domain containing protein 0.0064 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.3848 0.3848
Loa Loa (eye worm) hypothetical protein 0.0034 0.3848 0.3848
Schistosoma mansoni intermediate filament proteins 0.0033 0.3462 0.3462
Brugia malayi TAR-binding protein 0.0064 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8181 0.8181
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.7163 0.7163
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3462 0.3462
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.7163 0.7163
Loa Loa (eye worm) hypothetical protein 0.0033 0.3462 0.3462
Loa Loa (eye worm) TAR-binding protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.3338 0.3338
Loa Loa (eye worm) RNA binding protein 0.0064 1 1
Echinococcus multilocularis tar DNA binding protein 0.0064 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.8181 0.8181
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8181 0.8181
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3462 0.3462
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.8181 0.8181
Schistosoma mansoni lamin 0.0033 0.3462 0.3462
Echinococcus granulosus intermediate filament protein 0.0033 0.3462 0.3462
Loa Loa (eye worm) hypothetical protein 0.005 0.7163 0.7163
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3462 0.3462
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.8181 0.8181
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Echinococcus granulosus lamin 0.0033 0.3462 0.3462
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.8181 0.8181
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.7163 0.7163
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.3848 0.3848
Echinococcus granulosus lamin dm0 0.0033 0.3462 0.3462
Echinococcus multilocularis musashi 0.0033 0.3462 0.3462
Onchocerca volvulus 0.0033 0.3462 0.5
Onchocerca volvulus 0.0033 0.3462 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 1 1
Schistosoma mansoni lamin 0.0033 0.3462 0.3462
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.8181 0.8181
Brugia malayi intermediate filament protein 0.0033 0.3462 0.3462
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0315 0.0315

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1853 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 1 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) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.