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Compound Detail

CHEMBL3608321

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CC(=O)Nc1nc(C)c(-c2csc(C(C)C)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608321
Phase Preclinical
Structure Type MOL
InChI Key ODHTUULNNXMEFK-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
3.66
ALogP
5
HBA
1
HBD
54.9
PSA (Ų)
0.93
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 C12H15N3OS2
MW 281.41
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.07

Activity Summary

IC50 7 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.68 6.68 210.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.21 6.21 620.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3608198
 IC50 6.02 6.02 950.0 1
Unchecked
CHEMBL612545
 IC50 6.0 5.86 990.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.92 5.92 1200.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.75 5.75 1800.0 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 = 210.0 nM 6.68 Inhibition of PI3Kalpha (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 620.0 nM 6.21 Inhibition of PI3Kdelta (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 950.0 nM 6.02 Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction of Akt phosphoryl... 26206504
Unchecked IC50 = 990.0 nM 6.0 Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction of Akt phosphory... 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1200.0 nM 5.92 Inhibition of PI3Kgamma (unknown origin) 26206504
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1800.0 nM 5.75 Inhibition of PI3Kbeta (unknown origin) 26206504
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of PI3Kgamma in rat Rat1 cells assessed as reduction of Akt phosphory... 26206504

Literature References

PubMed DOI Target Context # Activities
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
26206504 10.1016/j.bmcl.2015.06.078 Unchecked 2
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26206504 10.1016/j.bmcl.2015.06.078 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine