AZD-6482

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Synonyms
Status
Molecule Category Free-form
UNII 78G6MP5PZ5
EPA CompTox DTXSID00657619

Structure

InChI Key IRTDIKMSKMREGO-OAHLLOKOSA-N
Smiles Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChI
InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N4O4
Molecular Weight 408.46
AlogP 2.71
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 96.17
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

Bioactivity

Mechanism of Action Action Reference
PI3-kinase class I inhibitor INHIBITOR PubMed
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Organism : Homo sapiens
O00329 ENSG00000171608
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit beta
Organism : Homo sapiens
O00459 ENSG00000105647
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit alpha
Organism : Homo sapiens
P27986 ENSG00000145675
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Organism : Homo sapiens
P42336 ENSG00000121879
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
Organism : Homo sapiens
P42338 ENSG00000051382
Protein: PI3-kinase class I
Description: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
Organism : Homo sapiens
P48736 ENSG00000105851
Protein: PI3-kinase class I
Description: Phosphoinositide 3-kinase regulatory subunit 5
Organism : Homo sapiens
Q8WYR1 ENSG00000141506
Protein: PI3-kinase class I
Description: Phosphatidylinositol 3-kinase regulatory subunit gamma
Organism : Homo sapiens
Q92569 ENSG00000117461
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 10-40 - - -
Assay Description Organism Bioactivity Reference
Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay Homo sapiens 10.0 nM
Inhibition of human recombinant His6-tagged PI3K p110alpha expressed in baculovirus infected cells using DiC8-PI(4,5)P2 as substrate after 20 mins by AlphaScreen assay Homo sapiens 870.0 nM
SANGER: Inhibition of human NCI-H2052 cell growth in a cell viability assay. Homo sapiens 915.25 nM
SANGER: Inhibition of human NCI-H2342 cell growth in a cell viability assay. Homo sapiens 842.94 nM
SANGER: Inhibition of human OCUB-M cell growth in a cell viability assay. Homo sapiens 727.88 nM
SANGER: Inhibition of human OS-RC-2 cell growth in a cell viability assay. Homo sapiens 623.88 nM
SANGER: Inhibition of human OVCAR-3 cell growth in a cell viability assay. Homo sapiens 679.46 nM
SANGER: Inhibition of human RPMI-6666 cell growth in a cell viability assay. Homo sapiens 643.79 nM
SANGER: Inhibition of human RS4-11 cell growth in a cell viability assay. Homo sapiens 738.06 nM
SANGER: Inhibition of human RXF393 cell growth in a cell viability assay. Homo sapiens 11.54 nM
SANGER: Inhibition of human SCC-9 cell growth in a cell viability assay. Homo sapiens 857.7 nM SANGER: Inhibition of human SCC-9 cell growth in a cell viability assay. Homo sapiens 903.56 nM
SANGER: Inhibition of human SK-MES-1 cell growth in a cell viability assay. Homo sapiens 789.67 nM
SANGER: Inhibition of human SU-DHL-1 cell growth in a cell viability assay. Homo sapiens 568.13 nM
SANGER: Inhibition of human SW1710 cell growth in a cell viability assay. Homo sapiens 529.2 nM
SANGER: Inhibition of human SW1783 cell growth in a cell viability assay. Homo sapiens 305.83 nM
SANGER: Inhibition of human SW982 cell growth in a cell viability assay. Homo sapiens 35.84 nM
SANGER: Inhibition of human T47D cell growth in a cell viability assay. Homo sapiens 532.7 nM SANGER: Inhibition of human T47D cell growth in a cell viability assay. Homo sapiens 937.97 nM
SANGER: Inhibition of human A427 cell growth in a cell viability assay. Homo sapiens 995.05 nM
SANGER: Inhibition of human A498 cell growth in a cell viability assay. Homo sapiens 117.95 nM SANGER: Inhibition of human A498 cell growth in a cell viability assay. Homo sapiens 459.35 nM
SANGER: Inhibition of human BB49-HNC cell growth in a cell viability assay. Homo sapiens 729.79 nM
SANGER: Inhibition of human BT-20 cell growth in a cell viability assay. Homo sapiens 592.22 nM
SANGER: Inhibition of human U031 cell growth in a cell viability assay. Homo sapiens 150.75 nM
SANGER: Inhibition of human VMRC-RCZ cell growth in a cell viability assay. Homo sapiens 148.98 nM
SANGER: Inhibition of human YT cell growth in a cell viability assay. Homo sapiens 120.66 nM
SANGER: Inhibition of human ES7 cell growth in a cell viability assay. Homo sapiens 812.86 nM
SANGER: Inhibition of human EW-7 cell growth in a cell viability assay. Homo sapiens 863.56 nM
SANGER: Inhibition of human H4 cell growth in a cell viability assay. Homo sapiens 461.61 nM
SANGER: Inhibition of human HH cell growth in a cell viability assay. Homo sapiens 962.22 nM
SANGER: Inhibition of human J82 cell growth in a cell viability assay. Homo sapiens 477.79 nM
SANGER: Inhibition of human KURAMOCHI cell growth in a cell viability assay. Homo sapiens 105.1 nM
SANGER: Inhibition of human LB996-RCC cell growth in a cell viability assay. Homo sapiens 498.58 nM
SANGER: Inhibition of human LoVo cell growth in a cell viability assay. Homo sapiens 17.91 nM
SANGER: Inhibition of human MDA-MB-415 cell growth in a cell viability assay. Homo sapiens 167.32 nM
SANGER: Inhibition of human NALM-6 cell growth in a cell viability assay. Homo sapiens 704.65 nM
Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay Homo sapiens 40.0 nM
Inhibition of human recombinant PI3Kbeta assessed as PIP3 production by AlphaScreen assay Homo sapiens 10.0 nM
Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay Homo sapiens 870.0 nM
Inhibition of human recombinant PI3Kdelta assessed as PIP3 production by AlphaScreen assay Homo sapiens 80.0 nM
Antiplatelet activity against human platelet assessed as inhibition of collagen-induced platelet rich plasma aggregation by light transmission aggregometry Homo sapiens 280.0 nM
Antiplatelet activity against human platelet assessed as inhibition of ADP-induced whole blood aggregation by light transmission aggregometry Homo sapiens 270.0 nM
ATP competitive inhibition of human recombinant PI3Kbeta assessed as PIP3 production by Alpha-screen assay Homo sapiens 10.0 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -6.35 %
Inhibition of human PIK3CB by alphascreen assay Homo sapiens 40.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 12.3 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 14.21 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.31 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.28 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.28 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.31 %
Inhibition of recombinant human PI3Kalpha assessed as reduction in PIP3 formation by AlphaScreen assay Homo sapiens 80.0 nM
Inhibition of recombinant human PI3Kbeta assessed as reduction in PIP3 formation by AlphaScreen assay Homo sapiens 10.0 nM
Inhibition of recombinant human PI3Kgamma assessed as reduction in PIP3 formation by AlphaScreen assay Homo sapiens 870.0 nM

Cross References

Resources Reference
ChEBI 91359
ChEMBL CHEMBL2165191
DrugBank DB14980
FDA SRS 78G6MP5PZ5
Guide to Pharmacology 8059
PDB A82
PubChem 44137675
SureChEMBL SCHEMBL1812377
ZINC ZINC000038628584
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