Detailed information for compound 1888058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 271.702 | Formula: C14H10ClN3O
  • H donors: 2 H acceptors: 2 LogP: 3.39 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)/C=N/c1nc2c([nH]1)cccc2)O
  • InChi: 1S/C14H10ClN3O/c15-10-5-6-13(19)9(7-10)8-16-14-17-11-3-1-2-4-12(11)18-14/h1-8,19H,(H,17,18)/b16-8+
  • InChiKey: UVZPCAOKEYAXCB-LZYBPNLTSA-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
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.1133 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0653 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Brugia malayi ecdysteroid receptor 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.1133 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0653 1 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0 0.5
Brugia malayi steroid hormone receptor 0.0012 0 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0653 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0653 1 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0653 1 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.1133 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0 0.5
Brugia malayi nuclear hormone receptor 0.0012 0 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0653 1 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.1133 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0653 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0085 0.1133 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0 0.5
Schistosoma mansoni coup transcription factor 0.0012 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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