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

CHEMBL1972466

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
Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1972466
Phase Preclinical
Structure Type MOL
InChI Key CPRAGQJXBLMUEL-UHFFFAOYSA-N
12
Targets
31
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.01
ALogP
6
HBA
1
HBD
58.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O2
MW 364.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.60

Activity Summary

IC50 28 meas. best 8.52
Ki 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.52 7.5669 3.0 13
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 7.2 7.2 63.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.85 6.3975 140.0 4
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.3 6.3 500.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.0 5.37 1000.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.735 1200.0 2
Casein kinase I isoform alpha
CHEMBL2793
 Ki 5.7 5.7 1995.3 1
Focal adhesion kinase 1
CHEMBL2695
 Ki 5.6 5.6 2511.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 5.6 5.6 2511.9 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.12 5.12 7600.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3.0 nM 8.52 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at T308 residue expres... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4.0 nM 8.4 Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-exp... 25890698
Unchecked IC50 = 10.0 nM 8.0 Inhibition of mTORC2-mediated Akt phosphorylation at Ser473 residue in PTEN-defi... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 10.0 nM 8.0 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expr... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 10.0 nM 8.0 Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient hu... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 11.0 nM 7.96 Inhibition of human PI3Kbeta-mediated Akt phosphorylation at Ser473 residue expr... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 22.0 nM 7.66 Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser47... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 30.0 nM 7.52 Inhibition of N-terminus poly-His tagged human PI3Kbeta expressed in baculovirus... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 30.0 nM 7.52 Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 49.0 nM 7.31 Inhibition of human recombinant His6-tagged PI3K p110beta expressed in baculovir... 23010274
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 49.0 nM 7.31 Inhibition of human recombinant PI3Kbeta assessed as PIP3 production by AlphaScr... 25042253
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 52.0 nM 7.28 Inhibition of PI3Kbeta (unknown origin) expressed in Escherichia coli-infected f... 27387421
PI3K p110 beta/p85 alpha IC50 = 63.0 nM 7.2 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 65.0 nM 7.19 Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of... 35752141
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 140.0 nM 6.85 Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-ex... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 252.0 nM 6.6 Inhibition of human PI3Kdelta-mediated Akt phosphorylation at Ser473 residue exp... 22524426
PI3-kinase p110-delta/p85-alpha IC50 = 500.0 nM 6.3 Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate... 32551006
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 851.0 nM 6.07 Inhibition of poly-His tagged human PI3Kdelta expressed in baculovirus infected ... 22524426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 851.0 nM 6.07 Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculoviru... 24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1000.0 nM 6.0 Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-ex... 25890698

Literature References

PubMed DOI Target Context # Activities
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 4
32551006 10.1021/acsmedchemlett.0c00095 Unchecked 3
- 10.6019/CHEMBL3301361 ADMET 3
25890698 10.1016/j.bmc.2015.03.073 NON-PROTEIN TARGET 2
22524426 10.1021/jm300241b Unchecked 2
27387421 10.1016/j.ejmech.2016.06.010 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
27387421 10.1016/j.ejmech.2016.06.010 ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22524426 10.1021/jm300241b Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
23010274 10.1016/j.bmcl.2012.08.101 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
24387221 10.1021/jm401642q Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
23010274 10.1016/j.bmcl.2012.08.101 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.6019/CHEMBL3301361 No relevant target 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
23010274 10.1016/j.bmcl.2012.08.101 No relevant target 1
25042253 10.1016/j.bmcl.2014.07.007 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine