Detailed information for compound 828339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.922 | Formula: C24H22ClFN6O2
  • H donors: 1 H acceptors: 6 LogP: 3.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CC(=O)N1CCC(CC1)c1nc(O)c2c(n1)n(nn2)Cc1ccc(cc1)Cl
  • InChi: 1S/C24H22ClFN6O2/c25-18-5-1-16(2-6-18)14-32-23-21(29-30-32)24(34)28-22(27-23)17-9-11-31(12-10-17)20(33)13-15-3-7-19(26)8-4-15/h1-8,17H,9-14H2,(H,27,28,34)
  • InChiKey: WVHIEKFWXHLROF-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 SMAD family member 2 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0113 0.0113 0.0113
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0239 0.0384 0.0274
Echinococcus granulosus vesicular acetylcholine transporter 0.4726 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0239 0.0384 0.0274
Schistosoma mansoni vesicular acetylcholine transporter 0.4726 1 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.0198 0.0198
Brugia malayi Nuclear hormone receptor E75 0.0113 0.0113 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0239 0.0384 0.0384
Echinococcus multilocularis thyroid hormone receptor alpha 0.0239 0.0384 0.0274
Onchocerca volvulus 0.0153 0.0198 0.0087
Echinococcus granulosus ecdysone induced protein 78C 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0239 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0239 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Brugia malayi ecdysteroid receptor 0.0239 0.0384 0.0384
Echinococcus granulosus FTZ F1 alpha 0.0239 0.0384 0.0274
Brugia malayi Nuclear hormone receptor E75 0.0113 0.0113 0.0113
Echinococcus multilocularis FTZ F1 alpha 0.0239 0.0384 0.0274
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0239 0.0384 0.0274
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.0126 0.0142 0.0142
Schistosoma mansoni coup transcription factor 0.0239 0.0384 0.0274
Brugia malayi nuclear hormone receptor family member nhr-6 0.0113 0.0113 0.0113
Brugia malayi orphan nuclear receptor NR2E1 0.0113 0.0113 0.0113
Schistosoma mansoni nuclear hormone receptor 0.0239 0.0384 0.0274
Schistosoma mansoni RAR-like nuclear receptor 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.0153 0.0198 0.0198
Brugia malayi Nuclear hormone receptor-like 1 0.0239 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0126 0.0142 0.0142
Brugia malayi ERG2 and Sigma1 receptor like protein 0.4485 0.9484 0.9484
Loa Loa (eye worm) nuclear hormone receptor 0.0113 0.0113 0.0113
Brugia malayi hypothetical protein 0.0126 0.0142 0.0142
Onchocerca volvulus 0.0239 0.0384 0.0274
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0239 0.0384 0.0274
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0239 0.0384 0.0384
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0239 0.0384 0.0274
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.018 0.018
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0239 0.0384 0.0274
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0239 0.0384 0.0274
Brugia malayi nuclear hormone receptor 0.0113 0.0113 0.0113
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0153 0.0198 0.0198
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0239 0.0384 0.0384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0239 0.0384 0.0384
Brugia malayi nuclear hormone receptor 0.0239 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0239 0.0384 0.0384
Brugia malayi hypothetical protein 0.0126 0.0142 0.0142
Trypanosoma brucei C-8 sterol isomerase, putative 0.4485 0.9484 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.4485 0.9484 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0239 0.0384 0.0274
Schistosoma mansoni steroid hormone receptor ad4bp 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0239 0.0384 0.0384
Onchocerca volvulus Protein ultraspiracle homolog 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.2292 0.4784 0.4784
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0239 0.0384 0.0384
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0153 0.0198 0.0087
Brugia malayi hypothetical protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0239 0.0384 0.0384
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.0239 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0239 0.0384 0.0384
Brugia malayi tailless protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0126 0.0142 0.0142
Loa Loa (eye worm) steroid hormone receptor 0.0239 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0153 0.0198 0.0198
Brugia malayi Steroid receptor seven-up type 2 0.0239 0.0384 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0239 0.0384 0.0384
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0239 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0126 0.0142 0.0142
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.4726 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0239 0.0384 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0239 0.0384 0.0384
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.4485 0.9484 0.9484
Brugia malayi nuclear receptor NHR-67 0.0113 0.0113 0.0113
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0239 0.0384 0.0384
Schistosoma mansoni sodium/chloride dependent transporter 0.0153 0.0198 0.0087
Brugia malayi nuclear hormone receptor family member odr-7 0.0113 0.0113 0.0113
Brugia malayi nuclear receptor NHR-88 0.0239 0.0384 0.0384
Echinococcus granulosus serotonin transporter 0.0153 0.0198 0.0087
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.4726 1 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.4726 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0239 0.0384 0.0274
Echinococcus multilocularis ecdysone induced protein 78C 0.0239 0.0384 0.0274
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0239 0.0384 0.0384
Brugia malayi Nuclear hormone receptor-like 1 0.0126 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0239 0.0384 0.0384
Brugia malayi ecdysone receptor 0.0113 0.0113 0.0113
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0239 0.0384 0.0274
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0239 0.0384 0.0274
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0239 0.0384 0.0274
Schistosoma mansoni thyroid hormone receptor 0.0239 0.0384 0.0274
Brugia malayi steroid hormone receptor 0.0239 0.0384 0.0384
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0126 0.0142 0.0029
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0239 0.0384 0.0274
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0239 0.0384 0.0274
Brugia malayi conserved hypotetical protein 0.0113 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0239 0.0384 0.0384
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0126 0.0142 0.0142
Loa Loa (eye worm) DR-78 0.0113 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0239 0.0384 0.0384
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0126 0.0142 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0239 0.0384 0.0384
Treponema pallidum sodium- and chloride- dependent transporter 0.0153 0.0198 0.5
Brugia malayi nuclear receptor RXR 0.0113 0.0113 0.0113
Loa Loa (eye worm) nuclear receptor NHR-67 0.0113 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0126 0.0142 0.0029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0239 0.0384 0.0384
Loa Loa (eye worm) serotonin transporter b 0.0153 0.0198 0.0198
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0113 0.0113 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0239 0.0384 0.0384
Brugia malayi MH2 domain containing protein 0.0144 0.018 0.018
Brugia malayi nuclear receptor RXR 0.0126 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.0113 0.0113 0.0113
Onchocerca volvulus Bile acid receptor homolog 0.0239 0.0384 0.0274
Schistosoma mansoni thyroid hormone receptor 0.0239 0.0384 0.0274
Loa Loa (eye worm) hypothetical protein 0.0126 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.0239 0.0384 0.0384
Brugia malayi photoreceptor-specific nuclear receptor 0.0239 0.0384 0.0384
Brugia malayi nuclear receptor NHR-88 0.0113 0.0113 0.0113
Loa Loa (eye worm) norepinephrine transporter 0.0153 0.0198 0.0198
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0239 0.0384 0.0274
Leishmania major C-8 sterol isomerase-like protein 0.4485 0.9484 0.5
Loa Loa (eye worm) hypothetical protein 0.0239 0.0384 0.0384
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0113 0.0113 0.0113
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0126 0.0142 0.0029
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0239 0.0384 0.0384
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0239 0.0384 0.0274
Echinococcus multilocularis serotonin transporter 0.0153 0.0198 0.0087
Loa Loa (eye worm) solute carrier family 6 member 4 0.0153 0.0198 0.0198
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0239 0.0384 0.0384
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0239 0.0384 0.0274
Brugia malayi Nuclear hormone receptor-like 1 0.0126 0.0142 0.0142

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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