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Compound Detail

CHEMBL2336325

VISTUSERTIB
🧪 Phase II
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🧪 Phase II
CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2336325
Name VISTUSERTIB
Phase Phase II
Structure Type MOL
InChI Key JUSFANSTBFGBAF-IRXDYDNUSA-N

Known Names

Azd-2014 AZD2014 Vistusertib
12
Targets
18
Activities
3
Assay Types
17
PK Parameters
20
Publications
3
Known Names
20
Indications
1
Mechanisms

Molecular Properties

462.6
MW (Da)
2.50
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product Chemical Probe
USAN Stem -sertib
USAN Year 2016

Extended Properties

Molecular Formula C25H30N6O3
MW 462.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.02

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine/threonine-protein kinase mTOR inhibitor INHIBITOR Serine/threonine-protein kinase mTOR ✓ ✓

Indications

Adenocarcinoma Breast Neoplasms Carcinoma, Non-Small-Cell Lung Carcinoma, Renal Cell Carcinoma, Squamous Cell Carcinoma, Squamous Cell Meningioma Neoplasms Neoplasms Small Cell Lung Carcinoma Stomach Neoplasms Stomach Neoplasms Endometrial Neoplasms Glioblastoma Hereditary Breast and Ovarian Cancer Syndrome Lung Neoplasms Lymphoma Lymphoma, Large B-Cell, Diffuse Prostatic Neoplasms, Castration-Resistant Triple Negative Breast Neoplasms

Activity Summary

IC50 10 meas. best 9.85
Kd 7 meas. best 9.85
EC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 9.85 8.625 0.1 6
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 9.85 9.85 0.1 1
SARS-CoV-2
CHEMBL4303835
 EC50 7.8 7.8 15.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 7.48 7.48 33.0 1
Unchecked
CHEMBL612545
 IC50 7.1 7.1 80.0 1
mTORC1
CHEMBL4296661
 IC50 6.7 6.7 200.0 1
ATP-dependent 6-phosphofructokinase, platelet type
CHEMBL2972
 Kd 6.01 6.01 983.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 5.82 5.82 1500.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 5.48 5.48 3300.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.42 5.42 3800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.08 5.08 8400.0 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 Kd 4.64 4.64 23000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.32 4.32 47500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 33706.0 ng.hr.mL-1 Mus musculus
AUC 1338.0 ng.hr.mL-1 Mus musculus
CL 12.6 mL.min-1.kg-1 Rattus norvegicus
CL 10.4 mL.min-1.kg-1 Mus musculus
CL 11.0 mL.min-1.kg-1 Mus musculus
CL 262.04 mL.min-1.kg-1 Mus musculus
Cmax 15542.1 nM Mus musculus
Cmax 618.31 nM Mus musculus
F 40.0 % Rattus norvegicus
F 100.0 % Mus musculus
Fu 0.09 - Rattus norvegicus
Fu 0.05 - Homo sapiens
Fu 0.05 - Mus musculus
T1/2 7.5 hr Mus musculus
T1/2 8.6 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 0.14 nM 9.85 Inhibition of mTOR (unknown origin) 38295689
Serine/threonine-protein kinase mTOR Kd = 0.14 nM 9.85 Inhibition of human mTOR (1382 to 2549 residues) expressed in mammalian expressi... 30359003
Serine/threonine-protein kinase mTOR IC50 = 2.8 nM 8.55 Inhibition of recombinant FLAG-tagged mTOR (1362 to 2549) (unknown origin) expre... 23375793
Serine/threonine-protein kinase mTOR IC50 = 2.8 nM 8.55 Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33... 28571824
Serine/threonine-protein kinase mTOR IC50 = 2.8 nM 8.55 Inhibition of mTOR (unknown origin) 33539089
Serine/threonine-protein kinase mTOR IC50 = 2.8 nM 8.55 Inhibition of mTOR (unknown origin) 36462440
SARS-CoV-2 EC50 = 15.9 nM 7.8 Antiviral activity against SARSCoV-2 33539089
Serine/threonine-protein kinase mTOR IC50 = 20.0 nM 7.7 Alternative Enzyme Assay: The assay used AlphaScreen technology (Gray et al., An... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 33.0 nM 7.48 Inhibition of human PI3Kalpha (108 to 1068 residues) expressed in mammalian expr... 30359003
Unchecked IC50 = 80.0 nM 7.1 Inhibition of mTORC2 in human MDA-MB-468 cells assessed as reduction of AKT phos... 23375793
mTORC1 IC50 = 200.0 nM 6.7 Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction of pS6 phos... 23375793
ATP-dependent 6-phosphofructokinase, platelet type Kd = 983.0 nM 6.01 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 1500.0 nM 5.82 Inhibition of human PI3Kdelta (108 to 1044 residues) expressed in mammalian expr... 30359003
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Kd = 3300.0 nM 5.48 Inhibition of human PI3Kbeta (118 to 1070 residues) expressed in mammalian expre... 30359003
PI3-kinase p110-alpha/p85-alpha IC50 = 3800.0 nM 5.42 Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate ... 28571824
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 8400.0 nM 5.08 Inhibition of human PI3Kgamma (144 to 1102 residues) expressed in mammalian expr... 30359003
Phosphatidylinositol 3-kinase catalytic subunit type 3 Kd = 23000.0 nM 4.64 Inhibition of human VPS34 (282 to 879 residues) expressed in mammalian expressio... 30359003
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 47500.0 nM 4.32 Inhibition of human ERG 23375793

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 11
33166139 10.1021/acs.jmedchem.0c00620 ADMET 10
- 10.6019/CHEMBL5303304 HEK-293T 8
30359003 10.1021/acs.jmedchem.8b01262 Unchecked 6
29191878 10.1126/science.aan4368 Unchecked 5
- 10.6019/CHEMBL5303304 U2OS 4
23375793 10.1016/j.bmcl.2013.01.019 Mus musculus 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23375793 10.1016/j.bmcl.2013.01.019 Plasma 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35688004 10.1016/j.ejmech.2022.114498 mTORC1 2
23375793 10.1016/j.bmcl.2013.01.019 No relevant target 2
33166139 10.1021/acs.jmedchem.0c00620 Unchecked 2
23375793 10.1016/j.bmcl.2013.01.019 Rattus norvegicus 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
29191878 10.1126/science.aan4368 AP2-associated protein kinase 1 1
- 10.1039/C5MD00493D MCF7 1
23375793 10.1016/j.bmcl.2013.01.019 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine