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Compound Detail

CHEMBL3944013

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COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3944013
Phase Preclinical
Structure Type MOL
InChI Key NADSMCCUYCEYHM-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
4.29
ALogP
6
HBA
0
HBD
84.9
PSA (Ų)
0.41
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 C29H28N4O4
MW 496.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.93

Activity Summary

IC50 17 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.05 7.68 9.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.47 7.47 34.0 2
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.9 6.39 127.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.66 6.66 220.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.71 5.59 1940.0 4

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 = 9.0 nM 8.05 Inhibition of PI3K-delta (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 14.0 nM 7.85 Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 34.0 nM 7.47 Inhibition of PI3K-delta in mouse splenocytes assessed as inhibition anti-IgM in... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 34.0 nM 7.47 Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as reduction in anti-Ig... 27563400
Unchecked IC50 = 35.0 nM 7.46 Inhibition of PI3K-delta in rat whole blood assessed as inhibition of anti-IgM/I... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 39.0 nM 7.41 Inhibition of myristoylated PI3K-delta (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 39.0 nM 7.41 Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 127.0 nM 6.9 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 127.0 nM 6.9 Inhibition of PI3K-alpha (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 220.0 nM 6.66 Inhibition of PI3K-gamma (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 220.0 nM 6.66 Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1320.0 nM 5.88 Inhibition of myristoylated PI3K-alpha (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1320.0 nM 5.88 Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1940.0 nM 5.71 Inhibition of PI3K-beta (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1940.0 nM 5.71 Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3380.0 nM 5.47 Inhibition of myristoylated PI3K-beta (unknown origin) overexpressed in Rat1 cel... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3380.0 nM 5.47 Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reductio... 27563400

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
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
27563400 10.1021/acsmedchemlett.6b00119 No relevant target 3
27816514 10.1016/j.bmcl.2016.10.069 Unchecked 2
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
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 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
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27563400 10.1021/acsmedchemlett.6b00119 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27563400 10.1021/acsmedchemlett.6b00119 ADMET 1

Data from ChEMBL 36 via Core Engine