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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1090090
CHEMBL1090090
Compound Name VX-702
ChEMBL Synonyms VX-702
Max Phase 2
Trade Names
Molecular Formula C19H12F4N4O2

Additional synonyms for CHEMBL1090090 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)N(c1ccc(C(=O)N)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F
Standard InChI InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28) ...
Download InChI
Standard InChI Key FYSRKRZDBHOFAY-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1090090

Molecule Features

CHEMBL1090090 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
MAP kinase p38 alpha inhibitor MAP kinase p38 alpha PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Arthritis, RheumatoidD001172EFO:0000685rheumatoid arthritis2ClinicalTrials

Clinical Data

ClinicalTrials.gov VX-702
The Cochrane Collaboration VX-702

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 CHEMBL1090090. 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
CHEMBL260 MAP kinase p38 alpha Homo sapiens 1.000
CHEMBL3961 MAP kinase p38 beta Homo sapiens 0.964

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL260 MAP kinase p38 alpha Homo sapiens 1.000
CHEMBL3961 MAP kinase p38 beta Homo sapiens 0.247
CHEMBL2336 MAP kinase p38 alpha Mus musculus 0.212

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
404.3 404.0896 3.62 4 102.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.25 1.1 2.42 2.42 3 29 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL1090090. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FYSRKRZDBHOFAY-UHFFFAOYSA-N
PubChem SID: 103905258 SID: 137275870

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1090090



BindingDB 50314071
Brenda 146894
ChEBI 94489
ChemicalBook CB52460559
DrugBank DB05470
eMolecules 31507496
FDA SRS 527E7SK68P
Guide to Pharmacology 6059
IBM Patent System 3699F1E52C0FB78B55D15E269801C3C9
LINCS LSM-5252
MolPort MolPort-021-805-020
Nikkaji J3.392.005I
PubChem 10341154
PubChem: Thomson Pharma 15352551
Selleck VX-702
SureChEMBL SCHEMBL185712
ZINC ZINC000036377992

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