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

CHEMBL3609522

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
CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@H]3C(N)=O)nc1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609522
Phase Preclinical
Structure Type MOL
InChI Key OOYWVEZXHVXFMC-LBPRGKRZSA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.48
ALogP
6
HBA
2
HBD
114.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O2S
MW 400.51
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.54

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.4 8.31 4.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.8 7.17 16.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.19 7.19 64.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.66 6.66 220.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 34.0 mL.min-1.g-1 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 = 4.0 nM 8.4 Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol as substrate... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 6.0 nM 8.22 Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells a... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 16.0 nM 7.8 Inhibition of PI3Kgamma (unknown origin) using PI or PIP2:PS as substrate by TR-... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 64.0 nM 7.19 Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 220.0 nM 6.66 Inhibition of PI3Kbeta (unknown origin) using phosphatidylinositol as substrate ... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 220.0 nM 6.66 Inhibition of N-terminal myristoylated human PI3Kbeta expressed in Rat1 cells as... 26199119
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 290.0 nM 6.54 Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells a... 26199119

Literature References

PubMed DOI Target Context # Activities
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
26199119 10.1016/j.bmcl.2015.06.067 Caco-2 2
26199119 10.1016/j.bmcl.2015.06.067 Albumin 2
26199119 10.1016/j.bmcl.2015.06.067 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26199119 10.1016/j.bmcl.2015.06.067 No relevant target 1
26199119 10.1016/j.bmcl.2015.06.067 Unchecked 1
26199119 10.1016/j.bmcl.2015.06.067 Liver microsome 1

Data from ChEMBL 36 via Core Engine