Detailed information for compound 1363928

Basic information

Technical information
  • TDR Targets ID: 1363928
  • Name: 8-(3-methyl-5-prop-1-en-2-yl-5,6-dihydro-4H-c yclopenta[d]pyrazol-1-yl)quinoline
  • MW: 289.374 | Formula: C19H19N3
  • H donors: 0 H acceptors: 2 LogP: 4.41 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=C)C1Cc2c(C1)n(nc2C)c1cccc2c1nccc2
  • InChi: 1S/C19H19N3/c1-12(2)15-10-16-13(3)21-22(18(16)11-15)17-8-4-6-14-7-5-9-20-19(14)17/h4-9,15H,1,10-11H2,2-3H3
  • InChiKey: DAKGDESRUMIVGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-(5-isopropenyl-3-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)quinoline
  • 8-(5-Isopropenyl-3-methyl-5,6-dihydro-4H-cyclopentapyrazol-1-yl)-quinoline
  • STOCK2S-05449
  • MLS000779323
  • SMR000416037

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens GNAS complex locus 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
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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 %
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
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.082 0.3226 0.3226
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.082 0.3226 0.3226
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.082 0.3226 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.082 0.3226 1
Brugia malayi Carboxyl transferase domain containing protein 0.2079 0.9617 0.5
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0292 0.0541 0.1676
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0367 0.0924 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.082 0.3226 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.082 0.3226 0.5531
Leishmania major acetyl-CoA carboxylase, putative 0.2154 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0292 0.0541 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.082 0.3226 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.082 0.3226 0.3226
Leishmania major carboxylase, putative 0.082 0.3226 0.3226
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0367 0.0924 0.5
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0292 0.0541 0.0927
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.082 0.3226 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.082 0.3226 1
Toxoplasma gondii pyruvate carboxylase 0.082 0.3226 0.3226
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0292 0.0541 0.0541
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.082 0.3226 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.082 0.3226 0.5531
Trypanosoma brucei acetyl-CoA carboxylase 0.2154 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0292 0.0541 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.082 0.3226 0.3226
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0292 0.0541 0.0541
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.082 0.3226 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0292 0.0541 0.0927
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.082 0.3226 0.2839
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0292 0.0541 0.1676
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0292 0.0541 0.0541
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0292 0.0541 0.0541
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1559 0.6976 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0292 0.0541 0.0927
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0292 0.0541 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase 0.1334 0.5832 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0292 0.0541 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0292 0.0541 0.1676
Mycobacterium ulcerans pyruvate carboxylase 0.082 0.3226 1
Trypanosoma brucei unspecified product 0.0539 0.1798 0.1798
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1559 0.6976 1
Schistosoma mansoni acetyl-CoA carboxylase 0.2154 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.082 0.3226 1
Chlamydia trachomatis biotin carboxylase 0.0745 0.2843 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0292 0.0541 0.0541
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2154 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2079 0.9617 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2154 1 1
Schistosoma mansoni pyruvate carboxylase 0.082 0.3226 0.3226
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2154 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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

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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