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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105759
CHEMBL2105759
Compound Name BARICITINIB
ChEMBL Synonyms LY-3009104 | BARICITINIB | INCB028050 | INCB-28050
Max Phase 4 (Approved)
Trade Names
Molecular Formula C16H17N7O2S

Additional synonyms for CHEMBL2105759 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
Standard InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8 ...
Download InChI
Standard InChI Key XUZMWHLSFXCVMG-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2105759

Molecule Features

CHEMBL2105759 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Tyrosine-protein kinase JAK1 inhibitor Tyrosine-protein kinase JAK1 PubMed
Tyrosine-protein kinase JAK2 inhibitor Tyrosine-protein kinase JAK2 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetic NephropathiesD003928EFO:0000401diabetic nephropathy2ClinicalTrials
Dermatitis, AtopicD003876EFO:0000274atopic eczema3ClinicalTrials
Lupus Erythematosus, SystemicD008180EFO:0002690systemic lupus erythematosus2ClinicalTrials
PsoriasisD011565EFO:0000676psoriasis2ClinicalTrials
Graft vs Host DiseaseD006086EFO:0004599acute graft vs. host disease1ClinicalTrials
Immune System DiseasesD007154EFO:0000540immune system disease4ATC
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis3ClinicalTrials

Clinical Data

ClinicalTrials.gov BARICITINIB
The Cochrane Collaboration BARICITINIB

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105759. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2971 Tyrosine-protein kinase JAK2 Homo sapiens 1.000
CHEMBL2835 Tyrosine-protein kinase JAK1 Homo sapiens 1.000
CHEMBL2148 Tyrosine-protein kinase JAK3 Homo sapiens 1.000
CHEMBL3553 Tyrosine-protein kinase TYK2 Homo sapiens 0.998
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.394

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2971 Tyrosine-protein kinase JAK2 Homo sapiens 1.000
CHEMBL2835 Tyrosine-protein kinase JAK1 Homo sapiens 1.000
CHEMBL2148 Tyrosine-protein kinase JAK3 Homo sapiens 1.000
CHEMBL3553 Tyrosine-protein kinase TYK2 Homo sapiens 1.000
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.946
CHEMBL5260 Serine/threonine-protein kinase TNNI3K Homo sapiens 0.206

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
371.4 371.1164 1.1 5 120.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.66 3.71 .46 .46 3 26 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL2105759. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L04 - IMMUNOSUPPRESSANTS
L04A - IMMUNOSUPPRESSANTS
L04AA - Selective immunosuppressants
L04AA37 - baricitinib

ChemSpider ChemSpider:XUZMWHLSFXCVMG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105759



BindingDB 50021656
ChEBI 95341
ChemicalBook CB82620596
DrugBank DB11817
DrugCentral 5202
EPA CompTox Dashboard DTXSID30152228
FDA SRS ISP4442I3Y
Guide to Pharmacology 7792
IBM Patent System 392C0459706E12EAD657025B35B1EDA6
LINCS LSM-6709
MolPort MolPort-035-683-655 MolPort-023-219-125
Nikkaji J3.196.953K
PDBe 3JW
PubChem 44205240
PubChem: Thomson Pharma 85205106
Selleck baricitinib-ly3009104
SureChEMBL SCHEMBL871150
ZINC ZINC000073069247

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XUZMWHLSFXCVMG-UHFFFAOYSA-N spacer
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