Detailed information for compound 1999895

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.013 | Formula: C27H30ClN5O
  • H donors: 2 H acceptors: 2 LogP: 4.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)c1cc(C(=O)N)c2c(n1)c1ccc(cc1[nH]2)CN1CCN(CC1)C(C)(C)C
  • InChi: 1S/C27H30ClN5O/c1-27(2,3)33-11-9-32(10-12-33)16-17-7-8-20-23(13-17)31-25-21(26(29)34)15-22(30-24(20)25)18-5-4-6-19(28)14-18/h4-8,13-15,31H,9-12,16H2,1-3H3,(H2,29,34)
  • InChiKey: AZFUIAUYFDLNCL-UHFFFAOYSA-N  

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 Janus kinase 2 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
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Onchocerca volvulus 0.0013 0.2022 0.2022
Brugia malayi Protein kinase domain containing protein 0.0008 0.0149 0.0149
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0009 0.0591 0.0591
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0008 0.0149 0.0149
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0013 0.2022 0.2022
Echinococcus multilocularis c src tyrosine kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) SRC-1 0.0008 0.0149 0.0149
Brugia malayi Peroxidasin 0.0038 1 1
Brugia malayi hypothetical protein 0.0013 0.2022 0.2022
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 0.0591 0.0591
Echinococcus multilocularis thyroid hormone receptor alpha 0.0009 0.0591 0.0591
Loa Loa (eye worm) TK protein kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0009 0.0591 0.0591
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.0149 0.0149
Echinococcus granulosus ecdysone induced protein 78C 0.0009 0.0591 0.0591
Onchocerca volvulus 0.0013 0.2022 0.2022
Echinococcus granulosus c4b binding protein beta chain 0.0013 0.2022 0.2022
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.0591
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0038 1 1
Brugia malayi Protein kinase domain containing protein 0.0008 0.0149 0.0149
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0013 0.2022 0.2022
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0009 0.0591 0.0591
Schistosoma mansoni tyrosine kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0013 0.2022 0.2022
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.0149 0.0149
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.0149 0.0149
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 0.0591 0.0591
Echinococcus granulosus tyrosine protein kinase ABL1 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Onchocerca volvulus 0.0009 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.0591
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 0.0591 0.0591
Onchocerca volvulus Peroxidase homolog 0.0038 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0038 1 1
Onchocerca volvulus 0.0013 0.2022 0.2022
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0008 0.0149 0.0149
Echinococcus multilocularis tyrosine protein kinase Srms 0.0008 0.0149 0.0149
Brugia malayi pregnancy-associated plasma protein-A 0.0013 0.2022 0.2022
Brugia malayi hypothetical protein 0.0013 0.2022 0.2022
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Onchocerca volvulus 0.0013 0.2022 0.2022
Loa Loa (eye worm) hypothetical protein 0.0013 0.2022 0.2022
Echinococcus multilocularis FTZ F1 alpha 0.0009 0.0591 0.0591
Schistosoma mansoni c4b-binding protein beta chain 0.0013 0.2022 0.2022
Loa Loa (eye worm) TK/ABL protein kinase 0.0008 0.0149 0.0149
Onchocerca volvulus 0.0013 0.2022 0.2022
Brugia malayi Sushi domain 0.0013 0.2022 0.2022
Onchocerca volvulus Bile acid receptor homolog 0.0009 0.0591 0.0591
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.0591 0.0591
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0009 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0013 0.2022 0.2022
Onchocerca volvulus Dual oxidase homolog 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0013 0.2022 0.2022
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Onchocerca volvulus Peroxidasin homolog 0.0038 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0008 0.0149 0.0149
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0.0591 0.0591
Brugia malayi Protein kinase domain containing protein 0.0008 0.0149 0.0149
Loa Loa (eye worm) blistered cuticle protein 3 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.0591
Echinococcus granulosus tyrosine kinase 0.0008 0.0149 0.0149
Echinococcus granulosus FTZ F1 alpha 0.0009 0.0591 0.0591
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.0591
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Brugia malayi hypothetical protein 0.0013 0.2022 0.2022
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0009 0.0591 0.0591
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0009 0.0591 0.0591
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0009 0.0591 0.0591
Brugia malayi Protein kinase domain containing protein 0.0008 0.0149 0.0149
Schistosoma mansoni retinoic acid receptor RXR 0.0009 0.0591 0.0591
Echinococcus multilocularis tyrosine protein kinase Blk 0.0008 0.0149 0.0149
Echinococcus multilocularis tyrosine protein kinase Abl 0.0008 0.0149 0.0149
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0009 0.0591 0.0591
Brugia malayi hypothetical protein 0.0013 0.2022 0.2022
Brugia malayi protein-tyrosine kinase 0.0008 0.0149 0.0149
Brugia malayi steroid hormone receptor 0.0009 0.0591 0.0591
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0008 0.0149 0.0149
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0009 0.0591 0.0591
Toxoplasma gondii rhoptry neck protein RON1 0.0013 0.2022 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0009 0.0591 0.0591
Brugia malayi GCC2 and GCC3 family protein 0.0021 0.441 0.441
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.0591 0.0591
Onchocerca volvulus 0.0008 0.0149 0.0149
Onchocerca volvulus 0.0013 0.2022 0.2022
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0013 0.2022 0.2022
Echinococcus granulosus tyrosine kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0009 0.0591 0.0591
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0009 0.0591 0.0591
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0008 0.0149 0.0149
Loa Loa (eye worm) animal heme peroxidase 0.0038 1 1
Onchocerca volvulus 0.0038 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0008 0.0149 0.0149
Echinococcus multilocularis c4b binding protein beta chain 0.0013 0.2022 0.2022
Echinococcus multilocularis tyrosine kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0009 0.0591 0.0591
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.0149 0.0149
Loa Loa (eye worm) animal heme peroxidase 0.0038 1 1
Onchocerca volvulus 0.0008 0.0149 0.0149
Schistosoma mansoni tyrosine kinase 0.0008 0.0149 0.0149
Onchocerca volvulus Peroxidasin homolog 0.0038 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0013 0.2022 0.2022
Schistosoma mansoni tyrosine kinase 0.0008 0.0149 0.0149
Toxoplasma gondii rhoptry neck protein RON9 0.0013 0.2022 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0008 0.0149 0.0149
Brugia malayi ecdysteroid receptor 0.0009 0.0591 0.0591
Schistosoma mansoni tyrosine kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.0591
Onchocerca volvulus 0.0038 1 1
Echinococcus multilocularis C type lectin domian containing protein 0.0013 0.2022 0.2022
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Brugia malayi SRC-1 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Brugia malayi hypothetical protein 0.0008 0.0149 0.0149
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 0.0591 0.0591
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0009 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.0591
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0008 0.0149 0.0149
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0008 0.0149 0.0149
Brugia malayi nuclear hormone receptor 0.0009 0.0591 0.0591
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0008 0.0149 0.0149
Echinococcus granulosus tyrosine protein kinase Srms 0.0008 0.0149 0.0149
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0.0591 0.0591
Schistosoma mansoni tyrosine kinase 0.0008 0.0149 0.0149
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0009 0.0591 0.0591
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0008 0.0149 0.0149
Onchocerca volvulus 0.0038 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0009 0.0591 0.0591
Schistosoma mansoni peroxidasin 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.2517 0.2517
Loa Loa (eye worm) TK/FER protein kinase 0.0008 0.0149 0.0149
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0038 1 1
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0009 0.0591 0.0591
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0009 0.0591 0.0591
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0009 0.0591 0.0591
Schistosoma mansoni RAR-like nuclear receptor 0.0009 0.0591 0.0591
Onchocerca volvulus Peroxidase homolog 0.0038 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0009 0.0591 0.0591
Loa Loa (eye worm) steroid hormone receptor 0.0009 0.0591 0.0591
Onchocerca volvulus 0.0013 0.2022 0.2022
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0009 0.0591 0.0591
Plasmodium falciparum apical sushi protein 0.0013 0.2022 0.5
Onchocerca volvulus 0.0008 0.0149 0.0149
Onchocerca volvulus 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0008 0.0149 0.0149
Brugia malayi SH2 domain containing protein 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0021 0.441 0.441
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0008 0.0149 0.0149
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0009 0.0591 0.0591
Brugia malayi Animal haem peroxidase family protein 0.0038 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0008 0.0149 0.0149
Onchocerca volvulus 0.0013 0.2022 0.2022
Onchocerca volvulus 0.0008 0.0149 0.0149
Brugia malayi SH2 domain containing protein 0.0008 0.0149 0.0149
Brugia malayi hypothetical protein 0.0013 0.2022 0.2022
Onchocerca volvulus 0.0008 0.0149 0.0149
Onchocerca volvulus 0.0013 0.2022 0.2022
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0009 0.0591 0.0591
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0009 0.0591 0.0591
Echinococcus granulosus peroxidasin 0.0038 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0008 0.0149 0.0149
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0008 0.0149 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0009 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.0591
Brugia malayi hypothetical protein 0.0013 0.2022 0.2022
Schistosoma mansoni tyrosine kinase 0.0008 0.0149 0.0149
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0008 0.0149 0.0149
Brugia malayi Blistered cuticle protein 3 0.0038 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0009 0.0591 0.0591
Brugia malayi nuclear receptor NHR-88 0.0009 0.0591 0.0591
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 0.0591 0.0591
Echinococcus multilocularis tyrosine protein kinase shark 0.0008 0.0149 0.0149
Echinococcus granulosus c src tyrosine kinase 0.0008 0.0149 0.0149
Schistosoma mansoni thyroid hormone receptor 0.0009 0.0591 0.0591
Plasmodium vivax apical sushi protein, putative 0.0013 0.2022 0.5
Onchocerca volvulus 0.0013 0.2022 0.2022
Brugia malayi hypothetical protein 0.0013 0.2022 0.2022
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0008 0.0149 0.0149
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0009 0.0591 0.0591
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.0591 0.0591
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0009 0.0591 0.0591
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0008 0.0149 0.0149
Echinococcus multilocularis peroxidasin 0.0038 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0008 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Brugia malayi Protein kinase domain containing protein 0.0008 0.0149 0.0149
Schistosoma mansoni thyroid hormone receptor 0.0009 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0009 0.0591 0.0591
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 0.0591 0.0591
Giardia lamblia High cysteine protein 0.0007 0 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0008 0.0149 0.0149
Schistosoma mansoni coup transcription factor 0.0009 0.0591 0.0591
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 0.0591 0.0591
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 0.0591 0.0591
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0009 0.0591 0.0591
Echinococcus granulosus tyrosine protein kinase shark 0.0008 0.0149 0.0149
Echinococcus granulosus C type lectin domian containing protein 0.0013 0.2022 0.2022
Echinococcus multilocularis ecdysone induced protein 78C 0.0009 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 1 1
Schistosoma mansoni nuclear hormone receptor 0.0009 0.0591 0.0591
Schistosoma mansoni peroxidasin 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0149 0.0149
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0009 0.0591 0.0591

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM BindingDB_Patents: Tyrosine Kinase Assay. The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%. 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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