Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2017976

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017976
Phase Preclinical
Structure Type MOL
InChI Key FKMCCIFWUAKGRD-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
-0.52
ALogP
9
HBA
2
HBD
122.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N7O3
MW 359.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

IC50 5 meas. best 7.82
EC50 2 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.82 7.82 15.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL5169092
 IC50 7.2 7.2 63.0 1
Unchecked
CHEMBL612545
 EC50 7.14 7.14 73.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3608198
 IC50 6.98 6.98 104.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.36 6.36 440.0 1
Unchecked
CHEMBL612545
 IC50 6.32 6.32 481.0 1
A2780
CHEMBL614004
 EC50 6.17 6.17 680.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8625.36 ng.hr.mL-1 Rattus norvegicus
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
CL 9.0 mL.min-1.g-1 Rattus norvegicus
CL 9.0 mL.min-1.g-1 Homo sapiens
F 56.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 15.0 nM 7.82 Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP d... 24900266
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 63.0 nM 7.2 Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylati... 35500094
Unchecked EC50 = 73.0 nM 7.14 Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human A2780 cells afte... 24900266
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 104.0 nM 6.98 Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylatio... 35500094
Serine/threonine-protein kinase mTOR IC50 = 440.0 nM 6.36 Binding affinity to human N-terminal GST-tagged mTOR assessed as phosphorylated ... 35500094
Unchecked IC50 = 481.0 nM 6.32 Inhibition of PI3Kdelta in rat Rat1 cells assessed as reduction in phosphorylati... 35500094
A2780 EC50 = 680.0 nM 6.17 Antiproliferative activity against human A2780 cells after 3 days by CellTiter-G... 24900266

Literature References

PubMed DOI Target Context # Activities
24900266 10.1021/ml200156t Rattus norvegicus 4
24900266 10.1021/ml200156t Liver microsomes 2
35500094 10.1021/acs.jmedchem.2c00267 Tubulin 2
24900266 10.1021/ml200156t Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
24900266 10.1021/ml200156t A2780 1
24900266 10.1021/ml200156t Unchecked 1
24900266 10.1021/ml200156t No relevant target 1
35500094 10.1021/acs.jmedchem.2c00267 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
35500094 10.1021/acs.jmedchem.2c00267 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
35500094 10.1021/acs.jmedchem.2c00267 Unchecked 1
35500094 10.1021/acs.jmedchem.2c00267 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine