Detailed information for compound 1429467

Basic information

Technical information
  • TDR Targets ID: 1429467
  • Name: IDI1_013958
  • MW: 406.263 | Formula: C19H17Cl2N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.6 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(Cl)ccc1Cl)CC1C(=O)NCCN1C(=O)c1ccccc1
  • InChi: 1S/C19H17Cl2N3O3/c20-13-6-7-14(21)15(10-13)23-17(25)11-16-18(26)22-8-9-24(16)19(27)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,22,26)(H,23,25)
  • InChiKey: BQURJFBRCRREDZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Oprea1_128318
  • Maybridge3_002571

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
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
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
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
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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
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
Brugia malayi photoreceptor-specific nuclear receptor 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.015 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 1 1
Brugia malayi steroid hormone receptor 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Loa Loa (eye worm) steroid hormone receptor 0.015 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.015 1 1
Brugia malayi Steroid receptor seven-up type 2 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Schistosoma mansoni coup transcription factor 0.015 1 1
Schistosoma mansoni thyroid hormone receptor 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.015 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.015 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.015 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0079 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.015 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.015 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0079 0.1071 0.1071
Schistosoma mansoni steroid hormone receptor ad4bp 0.015 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.015 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.015 1 1
Brugia malayi nuclear receptor RXR 0.0079 0.1071 0.1071
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.015 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.015 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1071 0.1071
Brugia malayi hypothetical protein 0.0079 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0079 0.1071 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.015 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.015 1 1
Echinococcus multilocularis FTZ F1 alpha 0.015 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.015 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.015 1 1
Schistosoma mansoni thyroid hormone receptor 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.015 1 1
Brugia malayi hypothetical protein 0.0079 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.015 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.015 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.015 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.015 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.015 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.015 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0079 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.015 1 1
Echinococcus granulosus FTZ F1 alpha 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.015 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0079 0.1071 0.1071
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.015 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 1 1
Onchocerca volvulus Bile acid receptor homolog 0.015 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.015 1 1
Brugia malayi nuclear hormone receptor 0.015 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.015 1 1
Onchocerca volvulus 0.015 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0079 0.1071 0.1071
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1071 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.015 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.015 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1071 0.1071
Schistosoma mansoni nuclear hormone receptor 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1071 0.1071
Echinococcus granulosus ecdysone induced protein 78C 0.015 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.015 1 1
Brugia malayi nuclear receptor NHR-88 0.015 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0079 0.1071 0.1071

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 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) 13.1154 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) 18.526 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) = 35.4813 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) 56.2341 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

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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