Detailed information for compound 1570045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 267.326 | Formula: C16H17N3O
  • H donors: 1 H acceptors: 3 LogP: 2.85 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc(nc2c1CCC2)N1CCc2c(C1)cccc2
  • InChi: 1S/C16H17N3O/c20-15-13-6-3-7-14(13)17-16(18-15)19-9-8-11-4-1-2-5-12(11)10-19/h1-2,4-5H,3,6-10H2,(H,17,18,20)
  • InChiKey: PCVKCLONLDZDTB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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 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 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
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
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
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
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1694 1 0.5
Brugia malayi Dihydrofolate reductase 0.1441 0.8408 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1694 1 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1441 0.8408 1
Schistosoma mansoni dihydrofolate reductase 0.1441 0.8408 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.0109 0 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0299 0.1204 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.1204 0.5
Echinococcus granulosus dihydrofolate reductase 0.1441 0.8408 1
Mycobacterium tuberculosis Hypothetical protein 0.0524 0.262 0.3116
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.0238 0.0283
Echinococcus multilocularis dihydrofolate reductase 0.1441 0.8408 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.0238 0.0283
Onchocerca volvulus 0.1101 0.6261 0.5
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0143 0.0215 0.1784
Chlamydia trachomatis dihydrofolate reductase 0.1441 0.8408 1
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0143 0.0215 0.0256
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1441 0.8408 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.0238 0.0283
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0143 0.0215 0.0256
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1441 0.8408 1
Brugia malayi thymidylate synthase 0.1101 0.6261 0.629
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1694 1 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.0109 0 0.5
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0143 0.0215 0.0256
Treponema pallidum fructose-bisphosphate aldolase 0.0299 0.1204 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1101 0.6261 0.7446
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0299 0.1204 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1694 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1101 0.6261 0.7446
Loa Loa (eye worm) dihydrofolate reductase 0.1441 0.8408 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1694 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0524 0.262 1
Brugia malayi dihydrofolate reductase family protein 0.1441 0.8408 1
Mycobacterium ulcerans thymidylate synthase 0.1101 0.6261 0.7446
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.0109 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 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) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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