Detailed information for compound 1954480

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.942 | Formula: C22H27ClN6O2
  • H donors: 3 H acceptors: 3 LogP: 2.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H]1C[C@H](CCC1n1nc(c(c1)C(=O)N)Nc1ccc(cc1)Cl)NCC1(C)COC1
  • InChi: 1S/C22H27ClN6O2/c1-22(12-31-13-22)11-26-17-6-7-19(14(8-17)9-24)29-10-18(20(25)30)21(28-29)27-16-4-2-15(23)3-5-16/h2-5,10,14,17,19,26H,6-8,11-13H2,1H3,(H2,25,30)(H,27,28)/t14-,17+,19?/m1/s1
  • InChiKey: RXXJVCAEROJGJJ-DMRSJCKZSA-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 Janus kinase 1 Starlite/ChEMBL No references
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
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0136 1 1
Trypanosoma cruzi kinesin, putative 0.0034 0.1614 0.5701
Toxoplasma gondii hypothetical protein 0.0015 0 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0049 0.2831 1
Loa Loa (eye worm) calpain family protein 1 0.0096 0.6683 0.7024
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.013 0.9514 0.9514
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0136 1 1
Brugia malayi calpain family protein 1 0.013 0.9514 1
Trypanosoma brucei calpain-like protein, putative 0.0049 0.2831 1
Trypanosoma brucei kinesin, putative 0.0034 0.1614 0.5701
Entamoeba histolytica protein kinase, putative 0.0034 0.1614 1
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0136 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0049 0.2831 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0049 0.2831 1
Trypanosoma brucei antigen, putative 0.0049 0.2831 1
Brugia malayi calpain family protein 1 0.013 0.9514 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0049 0.2831 1
Echinococcus multilocularis calpain family protein 1, d 0.0096 0.6683 0.5373
Trichomonas vaginalis Clan CA, family C2, calpain-like cysteine peptidase 0.0015 0 0.5
Brugia malayi calpain 5 0.0034 0.1614 0.1697
Trichomonas vaginalis conserved hypothetical protein 0.0015 0 0.5
Trichomonas vaginalis calpain, putative 0.0015 0 0.5
Trichomonas vaginalis calpain, putative 0.0015 0 0.5
Schistosoma mansoni Mername-AA248 (C02 family) 0.0049 0.2831 0.2831
Trypanosoma brucei calpain-like protein, putative 0.0049 0.2831 1
Schistosoma mansoni calpain C (C02 family) 0.0049 0.2831 0.2831
Loa Loa (eye worm) calpain 5 0.0034 0.1614 0.1697
Loa Loa (eye worm) calpain 0.0049 0.2831 0.2976
Onchocerca volvulus 0.0081 0.5466 0.5
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0049 0.2831 1
Loa Loa (eye worm) calpain family protein 1 0.013 0.9514 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0049 0.2831 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0049 0.2831 1
Trichomonas vaginalis Clan CA, family C2, calpain-like cysteine peptidase 0.0015 0 0.5
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0049 0.2831 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.5466 0.5745
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0136 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0049 0.2831 1
Plasmodium vivax calpain, putative 0.0049 0.2831 0.5
Entamoeba histolytica calpain large subunit domain III containing protein 0.0034 0.1614 1
Trypanosoma brucei calpain-like protein, putative 0.0049 0.2831 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0049 0.2831 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.6683 0.7024
Trichomonas vaginalis Clan CA, family C2, calpain-like cysteine peptidase 0.0015 0 0.5
Trichomonas vaginalis hypothetical protein 0.0015 0 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0049 0.2831 1
Echinococcus multilocularis calpain A 0.0136 1 1
Schistosoma mansoni calpain-7 (C02 family) 0.0049 0.2831 0.2831
Trichomonas vaginalis Clan CA, family C2, calpain-like cysteine peptidase 0.0015 0 0.5
Trypanosoma brucei calpain-like protein, putative 0.0049 0.2831 1
Leishmania major kinesin, putative 0.0034 0.1614 0.5701
Schistosoma mansoni calpain-7 (C02 family) 0.0049 0.2831 0.2831
Loa Loa (eye worm) hypothetical protein 0.013 0.9514 1
Plasmodium falciparum calpain 0.0015 0 0.5
Trypanosoma cruzi kinesin, putative 0.0034 0.1614 0.5701
Toxoplasma gondii calpain family cysteine protease domain-containing protein 0.0015 0 0.5
Brugia malayi calpain 7 0.0049 0.2831 0.2976
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0049 0.2831 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.8297 0.8721
Trichomonas vaginalis Clan CA, family C2, calpain-like cysteine peptidase 0.0015 0 0.5
Trichomonas vaginalis calpain, putative 0.0015 0 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0049 0.2831 1
Schistosoma mansoni calpain (C02 family) 0.0049 0.2831 0.2831
Trichomonas vaginalis Clan CA, family C2, calpain-like cysteine peptidase 0.0015 0 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0049 0.2831 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0049 0.2831 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 47 nM BindingDB_Patents: HTRF Assay. The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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