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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2216870
CHEMBL2216870
Compound Name IDELALISIB
ChEMBL Synonyms IDELALISIB | GS-1101 | CAL-101 | GS-11CAL-101
Max Phase 4 (Approved)
Trade Names
Molecular Formula C22H18FN7O

Additional synonyms for CHEMBL2216870 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](Nc1ncnc2[nH]cnc12)C3=Nc4cccc(F)c4C(=O)N3c5ccccc5
Standard InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27 ...
Download InChI
Standard InChI Key IFSDAJWBUCMOAH-HNNXBMFYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2216870

Molecule Features

CHEMBL2216870 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:Y Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
PI3-kinase p110-delta subunit inhibitor PI3-kinase p110-delta subunit FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
RHINITIS, ALLERGIC, SEASONALD006255EFO:0005854ALLERGIC RHINITIS1ClinicalTrials
NEOPLASMSD009369EFO:0000616NEOPLASM4ATC
LYMPHOMA, NON-HODGKIND008228EFO:0000096NEOPLASM OF MATURE B-CELLS4DailyMed
HODGKIN DISEASED006689EFO:0000183HODGKINS LYMPHOMA2ClinicalTrials
LYMPHOMA, MANTLE-CELLD020522EFO:1001469MANTLE CELL LYMPHOMA1ClinicalTrials
LYMPHOMA, FOLLICULARD008224EFO:0000096NEOPLASM OF MATURE B-CELLS3ClinicalTrials
WALDENSTROM MACROGLOBULINEMIAD008258EFO:0002616MACROGLOBULINEMIA2ClinicalTrials
CARCINOMA, PANCREATIC DUCTALD021441EFO:0002517PANCREATIC DUCTAL ADENOCARCINOMA1ClinicalTrials
LEUKEMIA, LYMPHOCYTIC, CHRONIC, B-CELLD015451EFO:0000095CHRONIC LYMPHOCYTIC LEUKEMIA4ClinicalTrials
DailyMed

Clinical Data

ClinicalTrials.gov IDELALISIB
The Cochrane Collaboration IDELALISIB

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 CHEMBL2216870. 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
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 1.000
CHEMBL4501 Ribosomal protein S6 kinase 1 Homo sapiens 0.291

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 1.000
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 0.991
CHEMBL4501 Ribosomal protein S6 kinase 1 Homo sapiens 0.608
CHEMBL5260 Serine/threonine-protein kinase TNNI3K Homo sapiens 0.579
CHEMBL2971 Tyrosine-protein kinase JAK2 Homo sapiens 0.365
CHEMBL4718 MAP kinase-interacting serine/threonine-protein kinase MNK1 Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
415.4 415.1557 3.62 5 99.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.85 2.87 3.15 3.15 4 31 0.52

Structural Alerts

There are no structural alerts for CHEMBL2216870

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01X - OTHER ANTINEOPLASTIC AGENTS
L01XX - Other antineoplastic agents
L01XX47 - idelalisib

ChemSpider ChemSpider:IFSDAJWBUCMOAH-HNNXBMFYSA-N
DailyMed idelalisib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2216870



BindingDB 50403068 150175
Brenda 19712
ChEBI 82701
DrugBank DB09054
DrugCentral 4878
eMolecules 36516858
FDA SRS YG57I8T5M0
Guide to Pharmacology 6741
IBM Patent System D81F387935F029BC8EF6E0D46A37B270
LINCS LSM-1205
MolPort MolPort-016-633-355
Nikkaji J3.231.674C
PDBe 40L
PubChem 11625818
PubChem: Drugs of the Future 136350004
PubChem: Thomson Pharma 16728852
Selleck CAL-101
SureChEMBL SCHEMBL356400 SCHEMBL16782604
ZINC ZINC000013986658

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