Detailed information for compound 1717119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.434 | Formula: C19H25N5O2
  • H donors: 2 H acceptors: 3 LogP: 2.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@@H](CC1)n1cnc2c1c1cc[nH]c1nc2
  • InChi: 1S/C19H25N5O2/c1-19(2,3)26-18(25)23-12-4-6-13(7-5-12)24-11-22-15-10-21-17-14(16(15)24)8-9-20-17/h8-13H,4-7H2,1-3H3,(H,20,21)(H,23,25)/t12-,13+
  • InChiKey: VBEGYGRCLFKGNY-BETUJISGSA-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 1 Starlite/ChEMBL 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
Onchocerca volvulus 0.0026 0.0003 0.0011
Onchocerca volvulus Cathepsin L homolog 0.0053 0.1047 0.3963
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0031 0.0191 0.0188
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0053 0.1047 1
Loa Loa (eye worm) hypothetical protein 0.028 1 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0026 0.0003 0.0003
Onchocerca volvulus 0.0026 0.0003 0.0011
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Giardia lamblia Cathepsin B precursor 0.0098 0.2822 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0038 0.0464 0.0464
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 1 1
Brugia malayi Cathepsin L-like precursor 0.0038 0.0464 0.0461
Loa Loa (eye worm) hypothetical protein 0.0031 0.0189 0.0189
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.1047 0.0872
Onchocerca volvulus 0.0053 0.1047 0.3963
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0031 0.0191 0.0188
Brugia malayi calpain family protein 1 0.0042 0.0629 0.0627
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Plasmodium falciparum cysteine proteinase falcipain 3 0.0053 0.1047 1
Brugia malayi Papain family cysteine protease containing protein 0.0053 0.1047 0.1044
Giardia lamblia Cathepsin B precursor 0.0098 0.2822 0.5
Entamoeba histolytica cysteine protease, putative 0.0053 0.1047 1
Onchocerca volvulus 0.0026 0.0003 0.0011
Onchocerca volvulus 0.0026 0.0003 0.0011
Brugia malayi Cathepsin L-like precursor 0.0053 0.1047 0.1044
Entamoeba histolytica cysteine proteinase, putative 0.0038 0.0464 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0093 0.2642 0.2642
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0053 0.1047 0.1044
Onchocerca volvulus Neuropeptide F receptor homolog 0.0026 0.0003 0.0011
Onchocerca volvulus 0.0053 0.1047 0.3963
Onchocerca volvulus 0.0026 0.0003 0.0011
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.2642 0.264
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.1047 0.0872
Echinococcus granulosus cathepsin b 0.028 1 1
Echinococcus granulosus cathepsin b 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0038 0.0464 0.0278
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Toxoplasma gondii cathepsin B 0.0098 0.2822 1
Onchocerca volvulus 0.0026 0.0003 0.0011
Loa Loa (eye worm) G-protein coupled receptor 0.0026 0.0003 0.0003
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Onchocerca volvulus 0.0053 0.1047 0.3963
Schistosoma mansoni cathepsin F (C01 family) 0.0053 0.1047 0.1044
Echinococcus granulosus cysteine protease 0.0031 0.0191 0.0188
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0044 0.0705 0.0702
Loa Loa (eye worm) calpain family protein 1 0.0042 0.0629 0.0629
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0053 0.1047 0.1047
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Brugia malayi Cathepsin L-like precursor 0.0053 0.1047 0.1044
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0044 0.0705 0.0702
Loa Loa (eye worm) hypothetical protein 0.0042 0.0629 0.0629
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0053 0.1047 0.3253
Plasmodium vivax vivapain-2 0.0053 0.1047 1
Schistosoma mansoni cathepsin F (C01 family) 0.0038 0.0464 0.0461
Echinococcus granulosus cathepsin L 0.0031 0.0191 0.0188
Onchocerca volvulus 0.0053 0.1047 0.3963
Onchocerca volvulus 0.0026 0.0003 0.0011
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Onchocerca volvulus 0.0026 0.0003 0.0011
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0464 0.1035
Echinococcus granulosus calpain A 0.0044 0.0705 0.0702
Brugia malayi Cathepsin L-like cysteine proteinase 0.0038 0.0464 0.0461
Loa Loa (eye worm) cathepsin B 0.0098 0.2822 0.2822
Onchocerca volvulus 0.0026 0.0003 0.0011
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0044 0.0705 0.0702
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trypanosoma cruzi cruzipain precursor, putative 0.0053 0.1047 0.0872
Onchocerca volvulus Cathepsin F homolog 0.0053 0.1047 0.3963
Onchocerca volvulus 0.0053 0.1047 0.3963
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Onchocerca volvulus 0.0026 0.0003 0.0011
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) calpain family protein 1 0.0031 0.0189 0.0189
Echinococcus multilocularis calpain A 0.0044 0.0705 0.0702
Loa Loa (eye worm) ctsf protein 0.0053 0.1047 0.1047
Schistosoma mansoni cathepsin F (C01 family) 0.0053 0.1047 0.1044
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0053 0.1047 1
Echinococcus multilocularis cysteine protease 0.0053 0.1047 0.1044
Loa Loa (eye worm) neuropeptide F receptor 0.0026 0.0003 0.0003
Onchocerca volvulus 0.0026 0.0003 0.0011
Loa Loa (eye worm) cysteine protease 0.0053 0.1047 0.1047
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0026 0.0003 0.0011
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0038 0.044 0.044
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0044 0.0705 0.0702
Echinococcus multilocularis cathepsin L cysteine protease 0.0053 0.1047 0.1044
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) fibroinase 0.0053 0.1047 0.1047
Brugia malayi cathepsin L-like precursor 0.0038 0.0464 0.0461
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Brugia malayi Cathepsin L-like precursor 0.0053 0.1047 0.1044
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Brugia malayi Cathepsin L-like precursor 0.0038 0.0464 0.0461
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Onchocerca volvulus 0.0085 0.2314 0.8761
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Brugia malayi Cathepsin L-like precursor 0.0053 0.1047 0.1044
Onchocerca volvulus 0.0026 0.0003 0.0011
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0042 0.0629 0.0627
Brugia malayi Cathepsin L-like precursor 0.0053 0.1047 0.1044
Echinococcus multilocularis cathepsin b 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0093 0.2642 0.2642
Echinococcus granulosus cathepsin L cysteine protease 0.0031 0.0191 0.0188
Brugia malayi Papain family cysteine protease containing protein 0.0031 0.0191 0.0188
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Brugia malayi calpain family protein 1 0.0042 0.0629 0.0627
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Onchocerca volvulus 0.0026 0.0003 0.0011
Onchocerca volvulus 0.0038 0.0464 0.1755
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0098 0.2822 1
Giardia lamblia Cathepsin B precursor 0.0098 0.2822 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Echinococcus granulosus cathepsin l cysteine peptidase 0.0053 0.1047 0.1044
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0026 0.0003 0.0003
Onchocerca volvulus Cathepsin L homolog 0.0053 0.1047 0.3963
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Entamoeba histolytica cysteine proteinase, putative 0.0053 0.1047 1
Brugia malayi Cathepsin L-like precursor 0.0053 0.1047 0.1044
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.1047 0.0872
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) TYRA-2 protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0038 0.0464 0.0464
Trypanosoma brucei cysteine peptidase C (CPC) 0.0098 0.2822 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Brugia malayi Trypsin family protein 0.0093 0.2642 0.264
Onchocerca volvulus 0.0093 0.2642 1
Echinococcus multilocularis calpain family protein 1, d 0.0031 0.0189 0.0186
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0098 0.2822 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0098 0.2822 0.282
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0031 0.0191 0.0188
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.1047 0.0872
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0026 0.0003 0.0003
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Echinococcus granulosus cathepsin L cysteine proteinase 0.0053 0.1047 0.1044
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 1 1
Echinococcus granulosus cathepsin l1 0.0053 0.1047 0.1044
Echinococcus multilocularis cathepsin L 0.0031 0.0191 0.0188
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Plasmodium vivax vivapain-2 0.0053 0.1047 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.2642 0.264
Brugia malayi Papain family cysteine protease containing protein 0.0031 0.0191 0.0188
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Onchocerca volvulus 0.0026 0.0003 0.0011
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0053 0.1047 0.1047
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0026 0.0003 0.0003
Echinococcus multilocularis cysteine protease 0.0053 0.1047 0.1044
Onchocerca volvulus 0.0026 0.0003 0.0011
Loa Loa (eye worm) melatonin receptor type 1A 0.0026 0.0003 0.0003
Echinococcus granulosus cathepsin l1 0.0038 0.0464 0.0461
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0038 0.0464 0.1035
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Onchocerca volvulus 0.0026 0.0003 0.0011
Onchocerca volvulus 0.0053 0.1047 0.3963
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0053 0.1047 0.1047
Echinococcus multilocularis cathepsin L cysteine protease 0.0053 0.1047 0.1044
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0098 0.2822 0.2682
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Loa Loa (eye worm) hypothetical protein 0.0038 0.0464 0.0464
Loa Loa (eye worm) G-protein coupled receptor 0.0026 0.0003 0.0003
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0053 0.1047 0.1044
Entamoeba histolytica cysteine proteinase, putative 0.0053 0.1047 1
Onchocerca volvulus 0.0053 0.1047 0.3963
Loa Loa (eye worm) neuropeptide F receptor 0.0026 0.0003 0.0003
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.028 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1047 0.3253
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1047 0.3253
Onchocerca volvulus 0.0026 0.0003 0.0011
Loa Loa (eye worm) hypothetical protein 0.0026 0.0003 0.0003
Echinococcus multilocularis cathepsin b 0.028 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 500 nM Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL2-induced STAT3 phosphorylation ChEMBL. 22591402
Ki (binding) = 6.1 nM Inhibition of JAK1 ChEMBL. 22591402

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.