Detailed information for compound 1774041

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.515 | Formula: C22H22N6OS
  • H donors: 1 H acceptors: 5 LogP: 3.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCc1ccncc1
  • InChi: 1S/C22H22N6OS/c1-3-5-18-17(21(29)24-13-16-7-9-23-10-8-16)14-26-28(18)22-25-12-15(2)20(27-22)19-6-4-11-30-19/h4,6-12,14H,3,5,13H2,1-2H3,(H,24,29)
  • InChiKey: TWQFXEREFWTUNH-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 G protein-coupled receptor 142 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus gpcr rhodopsin superfamily Get druggable targets OG5_146885 All targets in OG5_146885
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
Loa Loa (eye worm) hypothetical protein 0.0136 0.1033 0.2016
Brugia malayi Nuclear hormone receptor-like 1 0.015 0.1157 0.2257
Echinococcus granulosus tyrosine protein kinase Src64B 0.0027 0.0066 0.0066
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0027 0.0066 0.0176
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.015 0.1157 0.3079
Schistosoma mansoni tyrosine kinase 0.0027 0.0066 0.0094
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0027 0.0066 0.0176
Brugia malayi Nuclear hormone receptor family member nhr-14 0.015 0.1157 0.2257
Schistosoma mansoni thyroid hormone receptor 0.015 0.1157 0.3079
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0136 0.1033 0.2753
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0027 0.0066 0.0176
Echinococcus multilocularis thyroid hormone receptor alpha 0.015 0.1157 0.3081
Brugia malayi Nuclear hormone receptor-like 1 0.0136 0.1033 0.2016
Schistosoma mansoni thyroid hormone receptor 0.015 0.1157 0.3079
Brugia malayi RhoGAP domain containing protein 0.0023 0.0032 0.0062
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 0.1157 0.3081
Brugia malayi hypothetical protein 0.0136 0.1033 0.2016
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0445 0.3754 0.3754
Loa Loa (eye worm) hypothetical protein 0.015 0.1157 0.2257
Loa Loa (eye worm) raf kinase 0.0421 0.3544 0.6915
Brugia malayi Nuclear hormone receptor family member nhr-19 0.015 0.1157 0.2257
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.015 0.1157 0.2257
Schistosoma mansoni tyrosine kinase 0.0027 0.0066 0.0094
Schistosoma mansoni RAR-like nuclear receptor 0.015 0.1157 0.3079
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.015 0.1157 0.2257
Brugia malayi Nuclear hormone receptor family member nhr-40 0.015 0.1157 0.2257
Loa Loa (eye worm) hypothetical protein 0.0136 0.1033 0.2016
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0027 0.0066 0.0066
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.015 0.1157 0.3081
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.015 0.1157 0.2257
Echinococcus granulosus c src tyrosine kinase 0.0027 0.0066 0.0066
Echinococcus granulosus raf serine:threonine protein kinase 0.0432 0.364 0.364
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0136 0.1033 0.2741
Loa Loa (eye worm) hypothetical protein 0.015 0.1157 0.2257
Schistosoma mansoni tyrosine kinase 0.0027 0.0066 0.0094
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.015 0.1157 0.3079
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.015 0.1157 0.1157
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.015 0.1157 0.1157
Echinococcus multilocularis raf serine:threonine protein kinase 0.0432 0.364 0.9697
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.015 0.1157 0.2257
Schistosoma mansoni Tr4/Tr2 (homologue) 0.015 0.1157 0.3079
Schistosoma mansoni retinoid-x-receptor (RXR) 0.015 0.1157 0.3079
Onchocerca volvulus 0.015 0.1157 0.2257
Schistosoma mansoni coup transcription factor 0.015 0.1157 0.3079
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0027 0.0066 0.0176
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0027 0.0066 0.0176
Brugia malayi nuclear receptor RXR 0.0136 0.1033 0.2016
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.015 0.1157 0.1157
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0136 0.1033 0.1033
Loa Loa (eye worm) hypothetical protein 0.015 0.1157 0.2257
Brugia malayi Nuclear hormone receptor family member nhr-1 0.015 0.1157 0.2257
Onchocerca volvulus Bile acid receptor homolog 0.06 0.5124 1
Schistosoma mansoni serine/threonine protein kinase 0.0432 0.364 0.9875
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.015 0.1157 0.1157
Brugia malayi Nuclear hormone receptor family member nhr-19 0.015 0.1157 0.2257
Brugia malayi nuclear receptor NHR-88 0.015 0.1157 0.2257
Brugia malayi hypothetical protein 0.0136 0.1033 0.2016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.015 0.1157 0.2257
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.015 0.1157 0.2257
Echinococcus granulosus tyrosine protein kinase Src42A 0.0027 0.0066 0.0066
Brugia malayi Steroid receptor seven-up type 2 0.015 0.1157 0.2257
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.015 0.1157 0.2257
Echinococcus granulosus retinoic acid receptor rxr beta a 0.015 0.1157 0.1157
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.015 0.1157 0.2257
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.015 0.1157 0.3081
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0023 0.0032 0.0032
Echinococcus multilocularis tyrosine protein kinase Abl 0.0027 0.0066 0.0176
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0027 0.0066 0.0176
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.015 0.1157 0.3081
Echinococcus granulosus FTZ F1 alpha 0.015 0.1157 0.1157
Brugia malayi ecdysteroid receptor 0.06 0.5124 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0027 0.0066 0.0066
Echinococcus granulosus tyrosine protein kinase Fyn 0.0027 0.0066 0.0066
Brugia malayi Tyrosine-protein kinase abl-1 0.0027 0.0066 0.0129
Brugia malayi SRC-1 0.0027 0.0066 0.0129
Loa Loa (eye worm) hypothetical protein 0.015 0.1157 0.2257
Schistosoma mansoni tyrosine kinase 0.0027 0.0066 0.0094
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 0.1157 0.3081
Echinococcus granulosus tyrosine protein kinase Lyn 0.0027 0.0066 0.0066
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 0.1157 0.1157
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0027 0.0066 0.0176
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0136 0.1033 0.2016
Brugia malayi Nuclear hormone receptor family member nhr-41 0.015 0.1157 0.2257
Brugia malayi Nuclear hormone receptor family member nhr-25 0.015 0.1157 0.2257
Schistosoma mansoni steroid hormone receptor ad4bp 0.015 0.1157 0.3079
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.015 0.1157 0.2257
Loa Loa (eye worm) SRC-1 0.0027 0.0066 0.0129
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0027 0.0066 0.0094
Echinococcus multilocularis c src tyrosine kinase 0.0027 0.0066 0.0176
Echinococcus granulosus N chimaerin 0.0023 0.0032 0.0032
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0023 0.0032 0.0062
Loa Loa (eye worm) steroid hormone receptor 0.015 0.1157 0.2257
Loa Loa (eye worm) hypothetical protein 0.0136 0.1033 0.2016
Brugia malayi steroid hormone receptor 0.015 0.1157 0.2257
Loa Loa (eye worm) hypothetical protein 0.0136 0.1033 0.2016
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0023 0.0032 0.0085
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.015 0.1157 0.3079
Brugia malayi nuclear hormone receptor 0.015 0.1157 0.2257
Schistosoma mansoni vav2 0.0027 0.007 0.0104
Brugia malayi Variant SH3 domain containing protein 0.0023 0.0032 0.0062
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.015 0.1157 0.2257
Schistosoma mansoni nuclear hormone receptor 0.015 0.1157 0.3079
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0249 0.2025 0.3952
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.015 0.1157 0.3081
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0445 0.3754 1
Loa Loa (eye worm) hypothetical protein 0.015 0.1157 0.2257
Echinococcus multilocularis N chimaerin 0.0023 0.0032 0.0085
Loa Loa (eye worm) hypothetical protein 0.06 0.5124 1
Schistosoma mansoni retinoic acid receptor RXR 0.015 0.1157 0.3079
Brugia malayi Nuclear hormone receptor family member nhr-31 0.015 0.1157 0.2257
Brugia malayi Nuclear hormone receptor family member nhr-25 0.015 0.1157 0.2257
Loa Loa (eye worm) hypothetical protein 0.0136 0.1033 0.2016
Echinococcus granulosus tyrosine protein kinase Fyn 0.0027 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.015 0.1157 0.2257
Echinococcus multilocularis ecdysone induced protein 78C 0.015 0.1157 0.3081
Brugia malayi Nuclear hormone receptor family member nhr-3 0.015 0.1157 0.2257
Onchocerca volvulus Protein ultraspiracle homolog 0.015 0.1157 0.2257
Schistosoma mansoni tyrosine kinase 0.0437 0.3686 1
Brugia malayi Nuclear hormone receptor-like 1 0.0136 0.1033 0.2016
Brugia malayi Nuclear hormone receptor family member nhr-49 0.015 0.1157 0.2257
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 0.1157 0.1157
Brugia malayi Raf kinase 0.0417 0.351 0.685
Loa Loa (eye worm) hypothetical protein 0.015 0.1157 0.2257
Brugia malayi photoreceptor-specific nuclear receptor 0.015 0.1157 0.2257
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0027 0.0066 0.0176
Echinococcus granulosus ecdysone induced protein 78C 0.015 0.1157 0.1157
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.015 0.1157 0.3079
Echinococcus multilocularis FTZ F1 alpha 0.015 0.1157 0.3081
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0136 0.1033 0.2741
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0027 0.0066 0.0176
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0027 0.0066 0.0066

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.25 uM Agonist activity at human GPR142 transfected in HEK293 cells after 1 hr by inositol phosphate accumulation assay ChEMBL. 24900747
Stabilty (ADMET) = 1 % Metabolic stability in mouse liver microsomes assessed as compound remaining at 1 uM after 15 mins by LC/MS analysis ChEMBL. 24900747

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

1 literature reference was collected for this gene.

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