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Compound Detail

CHEMBL3977135

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CCC(=O)N1CC[C@H](Oc2ccnc3ccc(-c4ccc(OC)nc4)nc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3977135
Phase Preclinical
Structure Type MOL
InChI Key BXJYFFUVJNTZJH-HNNXBMFYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.09
ALogP
6
HBA
0
HBD
77.4
PSA (Ų)
0.68
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 C21H22N4O3
MW 378.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.39

Activity Summary

IC50 7 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.66 6.925 22.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.37 6.0 424.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.99 5.74 1030.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.53 5.53 2940.0 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 delta isoform IC50 = 22.0 nM 7.66 Inhibition of PI3K-delta (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 424.0 nM 6.37 Inhibition of PI3K-alpha (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 646.0 nM 6.19 Inhibition of myristoylated PI3K-delta (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1030.0 nM 5.99 Inhibition of PI3K-beta (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2360.0 nM 5.63 Inhibition of myristoylated PI3K-alpha (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2940.0 nM 5.53 Inhibition of PI3K-gamma (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3210.0 nM 5.49 Inhibition of myristoylated PI3K-beta (unknown origin) overexpressed in Rat1 cel... 27816514

Literature References

PubMed DOI Target Context # Activities
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 4
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
27816514 10.1016/j.bmcl.2016.10.069 No relevant target 2
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
27816514 10.1016/j.bmcl.2016.10.069 Unchecked 2
27816514 10.1016/j.bmcl.2016.10.069 ADMET 1
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine