Detailed information for compound 1551135

Basic information

Technical information
  • TDR Targets ID: 1551135
  • Name: (3aS,5S,9aS)-2-methyl-5-(1-pyridin-2-yl-1H-py rrol-2-yl)hexahydro-7H-pyrrolo[3,4-g]pyrroliz in-1(2H)-one
  • MW: 322.404 | Formula: C19H22N4O
  • H donors: 0 H acceptors: 2 LogP: 1.53 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cccn1c1ccccn1
  • InChi: 1S/C19H22N4O/c1-21-13-14-12-16(23-11-5-8-19(14,23)18(21)24)15-6-4-10-22(15)17-7-2-3-9-20-17/h2-4,6-7,9-10,14,16H,5,8,11-13H2,1H3/t14-,16-,19-/m0/s1
  • InChiKey: OAFQOAQWHGYQKY-QOKNQOGYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000733128
  • SMR000315244

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
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
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:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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 Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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 %
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
Schistosoma mansoni hypothetical protein 0.0205 0.2995 0.7105
Trichomonas vaginalis hypothetical protein 0.0554 1 0.5
Brugia malayi Ets-domain containing protein 0.0087 0.0646 0.1532
Schistosoma mansoni gabp alpha 0.0087 0.0646 0.1532
Brugia malayi Fli-1 protein 0.0265 0.4215 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0554 1 0.5
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.0646 0.2156
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0554 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.2995 0.7105
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0554 1 0.5
Schistosoma mansoni ets-related 0.0265 0.4215 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0554 1 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0554 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0392 0.0929
Brugia malayi Ets-domain containing protein 0.0087 0.0646 0.1532
Echinococcus granulosus geminin 0.0205 0.2995 1
Echinococcus multilocularis geminin 0.0205 0.2995 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0646 0.1532
Plasmodium falciparum enoyl-acyl carrier reductase 0.0554 1 0.5
Loa Loa (eye worm) fli-1 protein 0.0265 0.4215 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0554 1 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.0646 0.2156

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0291 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) 11.2202 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) 19.9526 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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