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

CHEMBL2322245

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
CN(C)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322245
Phase Preclinical
Structure Type MOL
InChI Key FBZYFCZRLIJXDQ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.42
ALogP
6
HBA
0
HBD
45.9
PSA (Ų)
0.72
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 C19H20N2O3S
MW 356.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.02 7.02 95.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.72 6.72 190.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.68 6.68 211.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.16 6.16 693.0 1
PC-3
CHEMBL390
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.52 5.33 3000.0 2
BT-474
CHEMBL614529
 IC50 5.37 5.37 4300.0 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 alpha isoform IC50 = 95.0 nM 7.02 Inhibition of PI3K p110alpha (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 190.0 nM 6.72 Inhibition of PI3K p110delta (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 211.0 nM 6.68 Inhibition of PI3K p110gamma (unknown origin) 23410005
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 693.0 nM 6.16 Inhibition of PI3K p110beta (unknown origin) 23410005
PC-3 IC50 = 2000.0 nM 5.7 Inhibition of human PC3 cell proliferation after 72 hrs by spectrophotometric an... 23410005
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Inhibition of human H1299 cell proliferation after 72 hrs by spectrophotometric ... 23410005
BT-474 IC50 = 4300.0 nM 5.37 Inhibition of human BT474 cell proliferation after 72 hrs by spectrophotometric ... 23410005
NON-PROTEIN TARGET IC50 = 7200.0 nM 5.14 Inhibition of human 786-O cell proliferation after 72 hrs by spectrophotometric ... 23410005

Literature References

PubMed DOI Target Context # Activities
23410005 10.1021/jm301522m NON-PROTEIN TARGET 2
23410005 10.1021/jm301522m BT-474 1
23410005 10.1021/jm301522m PC-3 1
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
23410005 10.1021/jm301522m Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine