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

CHEMBL4068098

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
Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068098
Phase Preclinical
Structure Type MOL
InChI Key TTZDHGDYMSKHEK-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
3.64
ALogP
10
HBA
1
HBD
92.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N7O2S
MW 491.62
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.58

Activity Summary

IC50 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.4 8.4 4.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.0 7.0 100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.8 6.8 158.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.7 6.7 199.5 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 delta isoform IC50 = 3.981 nM 8.4 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 100.0 nM 7.0 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 158.49 nM 6.8 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 199.53 nM 6.7 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 28128944

Literature References

PubMed DOI Target Context # Activities
28128944 10.1021/acs.jmedchem.6b01801 Unchecked 3
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine