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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1922094
CHEMBL1922094
Compound Name APITOLISIB
ChEMBL Synonyms GDC-0980 | G-038390.1 | APITOLISIB | G-038390 | RG-7422 | GDC-0980.1 | RG7422
Max Phase 2
Trade Names
Molecular Formula C23H30N8O3S

Additional synonyms for CHEMBL1922094 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](O)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5)C ...
Download SMILES
Standard InChI InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2 ...
Download InChI
Standard InChI Key YOVVNQKCSKSHKT-HNNXBMFYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1922094

Molecule Features

CHEMBL1922094 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 class I inhibitor PI3-kinase class I PubMed PubMed
Serine/threonine-protein kinase mTOR inhibitor Serine/threonine-protein kinase mTOR PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Carcinoma, Renal CellD002292EFO:0000681renal cell carcinoma2ClinicalTrials
Lymphoma, Non-HodgkinD008228EFO:0005952non-Hodgkins lymphoma1ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma1ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials
Endometrial NeoplasmsD016889EFO:1001512endometrial carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov APITOLISIB
The Cochrane Collaboration APITOLISIB

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 CHEMBL1922094. 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
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 1.000
CHEMBL3145 PI3-kinase p110-beta subunit Homo sapiens 1.000
CHEMBL2842 Serine/threonine-protein kinase mTOR Homo sapiens 1.000
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 1.000
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 1.000
CHEMBL4282 Serine/threonine-protein kinase AKT Homo sapiens 0.955



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4005 PI3-kinase p110-alpha subunit Homo sapiens 1.000
CHEMBL2842 Serine/threonine-protein kinase mTOR Homo sapiens 1.000
CHEMBL3145 PI3-kinase p110-beta subunit Homo sapiens 1.000
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 1.000
CHEMBL5554 Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide Homo sapiens 1.000
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 1.000
CHEMBL4282 Serine/threonine-protein kinase AKT Homo sapiens 0.958

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
498.6 498.2162 0.9 5 133.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 2 1 11 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.9 5.03 .55 .55 3 35 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL1922094. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YOVVNQKCSKSHKT-HNNXBMFYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1922094



BindingDB 50358204
DrugBank DB12180
EPA CompTox Dashboard DTXSID50145738
FDA SRS 1C854K1MIJ
Guide to Pharmacology 7888
IBM Patent System 044A21B3D016CF4E0B91C3CFB917960B
LINCS LSM-45720
MolPort MolPort-023-293-511
Nikkaji J2.971.211E
PDBe 980
PubChem 25254071
PubChem: Thomson Pharma 58088126
Selleck GDC-0980-RG7422
SureChEMBL SCHEMBL466297
ZINC ZINC000059224388

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