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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1078178
CHEMBL1078178
Compound Name MOMELOTINIB
ChEMBL Synonyms MOMELOTINIB DIHYDROCHLORIDE | CYT-11387 | GS-0387 | CYT-387 | MOMELOTINIB | CYT387
Max Phase 3
Trade Names
Molecular Formula C23H22N6O2

Additional synonyms for CHEMBL1078178 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
Standard InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9 ...
Download InChI
Standard InChI Key ZVHNDZWQTBEVRY-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1078178

Molecule Features

CHEMBL1078178 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Primary MyelofibrosisD055728EFO:0002430primary myelofibrosis3ClinicalTrials
Polycythemia VeraD011087EFO:0002429polycythemia vera2ClinicalTrials
Thrombocythemia, EssentialD013920EFO:0000479essential thrombocythemia2ClinicalTrials
Carcinoma, Pancreatic DuctalD021441EFO:0002517pancreatic ductal adenocarcinoma3ClinicalTrials

Clinical Data

ClinicalTrials.gov MOMELOTINIB
The Cochrane Collaboration MOMELOTINIB

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 CHEMBL1078178. 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
CHEMBL3529 Inhibitor of nuclear factor kappa B kinase epsilon subunit Homo sapiens 1.000
CHEMBL5408 Serine/threonine-protein kinase TBK1 Homo sapiens 1.000
CHEMBL2637 c-Jun N-terminal kinase 3 Homo sapiens 1.000
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 1.000
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 1.000
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 1.000
CHEMBL2971 Tyrosine-protein kinase JAK2 Homo sapiens 1.000
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.999
CHEMBL4179 c-Jun N-terminal kinase 2 Homo sapiens 0.993
CHEMBL1991 Inhibitor of nuclear factor kappa B kinase beta subunit Homo sapiens 0.990
CHEMBL2148 Tyrosine-protein kinase JAK3 Homo sapiens 0.979
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.770
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.668
CHEMBL3145 PI3-kinase p110-beta subunit Homo sapiens 0.610
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.444
CHEMBL3349 Cathepsin K Oryctolagus cuniculus 0.347
CHEMBL3983 Dual specificity protein kinase TTK Homo sapiens 0.346
CHEMBL1957 Insulin-like growth factor I receptor Homo sapiens 0.267



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3529 Inhibitor of nuclear factor kappa B kinase epsilon subunit Homo sapiens 1.000
CHEMBL5408 Serine/threonine-protein kinase TBK1 Homo sapiens 1.000
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 1.000
CHEMBL2637 c-Jun N-terminal kinase 3 Homo sapiens 1.000
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 1.000
CHEMBL2276 c-Jun N-terminal kinase 1 Homo sapiens 1.000
CHEMBL2971 Tyrosine-protein kinase JAK2 Homo sapiens 1.000
CHEMBL1991 Inhibitor of nuclear factor kappa B kinase beta subunit Homo sapiens 1.000
CHEMBL2148 Tyrosine-protein kinase JAK3 Homo sapiens 0.999
CHEMBL4179 c-Jun N-terminal kinase 2 Homo sapiens 0.999
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.998
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.989
CHEMBL5401 Signal transducer and activator of transcription 6 Homo sapiens 0.876
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.805
CHEMBL3476 Inhibitor of nuclear factor kappa B kinase alpha subunit Homo sapiens 0.788
CHEMBL1936 Stem cell growth factor receptor Homo sapiens 0.768
CHEMBL260 MAP kinase p38 alpha Homo sapiens 0.734
CHEMBL2803 Tyrosine-protein kinase ZAP-70 Homo sapiens 0.653
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 0.469
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 0.382

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
414.5 414.1804 2.98 6 103.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.94 5.24 2.7 2.69 3 31 0.6

Structural Alerts

There are 6 structural alerts for CHEMBL1078178. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZVHNDZWQTBEVRY-UHFFFAOYSA-N
PubChem SID: 137275866

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1078178



BindingDB 50311017
ChEBI 91407
ChemicalBook CB22514570
DrugBank DB11763
eMolecules 31507583
FDA SRS 6O01GMS00P
Guide to Pharmacology 7791
IBM Patent System 1E7B974560743A19C7F64E74B62B5035
LINCS LSM-1141
MolPort MolPort-016-633-319
Nikkaji J3.072.624C
PDBe C87
PubChem 25062766
PubChem: Thomson Pharma 56399705
Selleck Cyt387
SureChEMBL SCHEMBL2237234
ZINC ZINC000043199890

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