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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2396661
CHEMBL2396661
Compound Name ALPELISIB
ChEMBL Synonyms NVP-BYL719 | BYL-719 | Alpelisib
Max Phase 3
Trade Names
Molecular Formula C19H22F3N5O2S

Additional synonyms for CHEMBL2396661 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc(NC(=O)N2CCC[C@H]2C(=O)N)sc1c3ccnc(c3)C(C)(C)C(F)(F)F
Standard InChI InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19( ...
Download InChI
Standard InChI Key STUWGJZDJHPWGZ-LBPRGKRZSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2396661

Molecule Features

CHEMBL2396661 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
PI3-kinase p110-alpha subunit inhibitor PI3-kinase p110-alpha subunit PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm3ClinicalTrials
Esophageal NeoplasmsD004938EFO:0005922esophageal squamous cell carcinoma1ClinicalTrials
Oropharyngeal NeoplasmsD009959EFO:1001931oropharynx cancer1ClinicalTrials
Gastrointestinal Stromal TumorsD046152Orphanet:44890Gastrointestinal stromal tumor1ClinicalTrials
Head and Neck NeoplasmsD006258EFO:0004284upper aerodigestive tract neoplasm2ClinicalTrials
Rectal NeoplasmsD012004EFO:1000657rectum cancer1ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma1ClinicalTrials
Carcinoma, Squamous CellD002294EFO:0000707squamous cell carcinoma2ClinicalTrials
Liver DiseasesD008107EFO:0001421liver disease1ClinicalTrials
Carcinoma, Squamous CellD002294EFO:0000181head and neck squamous cell carcinoma2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma1ClinicalTrials

Clinical Data

ClinicalTrials.gov ALPELISIB
The Cochrane Collaboration ALPELISIB

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 CHEMBL2396661. 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
CHEMBL3268 PI4-kinase beta subunit Homo sapiens 1.000
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 0.999
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 0.987
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.962

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3145 PI3-kinase p110-beta subunit Homo sapiens 1.000
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 1.000
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 1.000
CHEMBL3268 PI4-kinase beta subunit Homo sapiens 1.000
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 0.939

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
441.5 441.1446 3.84 4 101.21 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.29 2.69 1.97 .62 2 30 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL2396661. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:STUWGJZDJHPWGZ-LBPRGKRZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2396661



BindingDB 50436459
ChEBI 93752
DrugBank DB12015
EPA CompTox Dashboard DTXSID70153355
FDA SRS 08W5N2C97Q
Guide to Pharmacology 7955
IBM Patent System 3AAE0E1538AF415EC9B8CB883791AF58
LINCS LSM-4256
MolPort MolPort-028-720-400
Nikkaji J3.400.910D
PDBe 1LT
PubChem 56649450
PubChem: Thomson Pharma 134426754
Selleck byl719
SureChEMBL SCHEMBL1911869
ZINC ZINC000068198368

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