Detailed information for compound 1412256

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.561 | Formula: C22H27N7OS
  • H donors: 1 H acceptors: 4 LogP: 3.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1n1nnnc1SCC(=O)Nc1ccc(cc1)N1CCN(CC1)C
  • InChi: 1S/C22H27N7OS/c1-3-17-6-4-5-7-20(17)29-22(24-25-26-29)31-16-21(30)23-18-8-10-19(11-9-18)28-14-12-27(2)13-15-28/h4-11H,3,12-16H2,1-2H3,(H,23,30)
  • InChiKey: KQTDZLSZZWTFNU-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
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
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) 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 granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0173 0.458 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0035 0.0035
Mycobacterium ulcerans glutaminase 0.033 1 1
Schistosoma mansoni beta-hexosaminidase B 0.0173 0.458 0.4561
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0521 0.0487
Echinococcus granulosus beta hexosaminidase subunit beta 0.0173 0.458 1
Loa Loa (eye worm) glutaminase 0.033 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0521 0.0521
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0108 0.2342 0.2342
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.2342 0.2342
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0173 0.458 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0692 0.0692
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0035 0.0035
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0521 0.0521
Brugia malayi Telomerase reverse transcriptase 0.0219 0.6156 0.6156
Giardia lamblia Telomerase catalytic subunit 0.0082 0.1449 0.5
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.0108 0.2342 0.4486
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0173 0.458 1
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0173 0.458 0.5
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0054 0.0468 0.5
Echinococcus granulosus beta hexosaminidase subunit alpha 0.0108 0.2342 0.4486
Plasmodium vivax telomerase reverse transcriptase, putative 0.0082 0.1449 0.5
Leishmania major telomerase reverse transcriptase, putative 0.0082 0.1449 0.5
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0054 0.0468 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0082 0.1449 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.1449 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0082 0.1449 0.5
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0173 0.458 0.458
Loa Loa (eye worm) hypothetical protein 0.006 0.0692 0.0692
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0692 0.0692
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.2342 0.2342
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0521 0.0487
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0054 0.0468 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0082 0.1449 0.5
Schistosoma mansoni beta-hexosaminidase B 0.0173 0.458 0.4561
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0173 0.458 0.458
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0082 0.1449 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0521 0.0487
Treponema pallidum DNA polymerase I (polA) 0.0054 0.0468 0.5
Schistosoma mansoni glutaminase 0.033 1 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0108 0.2342 0.2342
Chlamydia trachomatis DNA polymerase I 0.0054 0.0468 0.5
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0173 0.458 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0692 0.0692
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0301 0.8989 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 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) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 50.1187 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
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 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

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.

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