MK-2206

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Synonyms
Status
Molecule Category UNKNOWN
UNII 51HZG6MP1K
EPA CompTox DTXSID3048948

Structure

InChI Key ULDXWLCXEDXJGE-UHFFFAOYSA-N
Smiles NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChI
InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H21N5O
Molecular Weight 407.48
AlogP 4.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 89.07
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 31.0

Bioactivity

Mechanism of Action Action Reference
Serine/threonine-protein kinase AKT inhibitor INHIBITOR PubMed Other
Protein: Serine/threonine-protein kinase AKT
Description: RAC-alpha serine/threonine-protein kinase
Organism : Homo sapiens
P31749 ENSG00000142208
Protein: Serine/threonine-protein kinase AKT
Description: RAC-beta serine/threonine-protein kinase
Organism : Homo sapiens
P31751 ENSG00000105221
Protein: Serine/threonine-protein kinase AKT
Description: RAC-gamma serine/threonine-protein kinase
Organism : Homo sapiens
Q9Y243 ENSG00000117020
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- 8-10 - - -
Assay Description Organism Bioactivity Reference
Inhibition of Akt1 None 8.0 nM
Inhibition of Akt2 None 12.0 nM
Inhibition of Akt3 None 65.0 nM
SANGER: Inhibition of human NCI-H1563 cell growth in a cell viability assay. Homo sapiens 481.89 nM
SANGER: Inhibition of human NCI-H520 cell growth in a cell viability assay. Homo sapiens 985.92 nM
SANGER: Inhibition of human NCI-H720 cell growth in a cell viability assay. Homo sapiens 376.79 nM
SANGER: Inhibition of human NEC8 cell growth in a cell viability assay. Homo sapiens 96.51 nM
SANGER: Inhibition of human NKM-1 cell growth in a cell viability assay. Homo sapiens 862.53 nM
SANGER: Inhibition of human NOS-1 cell growth in a cell viability assay. Homo sapiens 637.23 nM
SANGER: Inhibition of human OAW-42 cell growth in a cell viability assay. Homo sapiens 887.2 nM
SANGER: Inhibition of human OCUB-M cell growth in a cell viability assay. Homo sapiens 709.66 nM
SANGER: Inhibition of human P12-ICHIKAWA cell growth in a cell viability assay. Homo sapiens 116.2 nM
SANGER: Inhibition of human RS4-11 cell growth in a cell viability assay. Homo sapiens 346.1 nM
SANGER: Inhibition of human SBC-1 cell growth in a cell viability assay. Homo sapiens 440.35 nM
SANGER: Inhibition of human T47D cell growth in a cell viability assay. Homo sapiens 282.5 nM
SANGER: Inhibition of human A4-Fuk cell growth in a cell viability assay. Homo sapiens 468.68 nM
SANGER: Inhibition of human AsPC-1 cell growth in a cell viability assay. Homo sapiens 221.22 nM
SANGER: Inhibition of human BHT-101 cell growth in a cell viability assay. Homo sapiens 529.61 nM
SANGER: Inhibition of human VA-ES-BJ cell growth in a cell viability assay. Homo sapiens 730.25 nM
SANGER: Inhibition of human DU-145 cell growth in a cell viability assay. Homo sapiens 647.45 nM
SANGER: Inhibition of human EFM-19 cell growth in a cell viability assay. Homo sapiens 440.1 nM
SANGER: Inhibition of human EM-2 cell growth in a cell viability assay. Homo sapiens 979.39 nM
SANGER: Inhibition of human ES5 cell growth in a cell viability assay. Homo sapiens 344.55 nM
SANGER: Inhibition of human H-EMC-SS cell growth in a cell viability assay. Homo sapiens 499.39 nM
SANGER: Inhibition of human H9 cell growth in a cell viability assay. Homo sapiens 388.83 nM
SANGER: Inhibition of human HAL-01 cell growth in a cell viability assay. Homo sapiens 621.3 nM
SANGER: Inhibition of human HCC1419 cell growth in a cell viability assay. Homo sapiens 488.92 nM
SANGER: Inhibition of human HCC70 cell growth in a cell viability assay. Homo sapiens 598.27 nM
SANGER: Inhibition of human HGC-27 cell growth in a cell viability assay. Homo sapiens 567.83 nM
SANGER: Inhibition of human HH cell growth in a cell viability assay. Homo sapiens 302.83 nM
SANGER: Inhibition of human HOP-92 cell growth in a cell viability assay. Homo sapiens 872.23 nM
SANGER: Inhibition of human HT cell growth in a cell viability assay. Homo sapiens 632.39 nM
SANGER: Inhibition of human HuO9 cell growth in a cell viability assay. Homo sapiens 927.51 nM
SANGER: Inhibition of human IGROV-1 cell growth in a cell viability assay. Homo sapiens 552.49 nM
SANGER: Inhibition of human J-RT3-T3-5 cell growth in a cell viability assay. Homo sapiens 744.03 nM
SANGER: Inhibition of human KARPAS-45 cell growth in a cell viability assay. Homo sapiens 373.21 nM
SANGER: Inhibition of human KE-37 cell growth in a cell viability assay. Homo sapiens 582.6 nM
SANGER: Inhibition of human L-363 cell growth in a cell viability assay. Homo sapiens 834.42 nM
SANGER: Inhibition of human LB2241-RCC cell growth in a cell viability assay. Homo sapiens 997.34 nM
SANGER: Inhibition of human LNCaP-Clone-FGC cell growth in a cell viability assay. Homo sapiens 610.48 nM
SANGER: Inhibition of human MDA-MB-175-VII cell growth in a cell viability assay. Homo sapiens 137.38 nM
SANGER: Inhibition of human MDA-MB-361 cell growth in a cell viability assay. Homo sapiens 577.61 nM
SANGER: Inhibition of human MDA-MB-415 cell growth in a cell viability assay. Homo sapiens 636.26 nM
SANGER: Inhibition of human MFE-280 cell growth in a cell viability assay. Homo sapiens 964.65 nM
SANGER: Inhibition of human MOLT-16 cell growth in a cell viability assay. Homo sapiens 303.2 nM
SANGER: Inhibition of human MOLT-4 cell growth in a cell viability assay. Homo sapiens 805.82 nM
SANGER: Inhibition of human NB7 cell growth in a cell viability assay. Homo sapiens 824.11 nM
Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP Homo sapiens 10.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 11.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 21.0 nM
Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry. Homo sapiens 213.0 nM
Inhibition of mTORC2 in human HeLa cells assessed as decrease in AKT phosphorylation at S473 residue preincubated for 1 hr followed by EGF1 stimulation by ELISA Homo sapiens 22.8 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 -6.36 %
Inhibition of PI3K/PDK1/AKT in human A549 cells assessed as reduction in AKT phosphorylation at 1 uM after 8 hrs by Western blot analysis Homo sapiens 33.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -13.78 %
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 0.15 % 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 0.15 %

Cross References

Resources Reference
ChEBI 67271
ChEMBL CHEMBL1079175
FDA SRS 51HZG6MP1K
Guide to Pharmacology 7945
PubChem 67254077
SureChEMBL SCHEMBL530721
ZINC ZINC000036382821
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