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Compound Detail

CHEMBL3947814

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COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3947814
Phase Preclinical
Structure Type MOL
InChI Key ZXVWGKDNEWUDIF-UHFFFAOYSA-N
6
Targets
26
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.67
ALogP
6
HBA
0
HBD
88.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N5O3
MW 467.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.37

Activity Summary

IC50 26 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.7 7.5717 20.0 6
Unchecked
CHEMBL612545
 IC50 7.18 7.18 66.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.16 7.16 70.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.38 6.025 418.0 6
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.57 5.57 2700.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.45 5.385 3570.0 6

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 = 20.0 nM 7.7 Inhibition of PI3K-delta (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 28.0 nM 7.55 Inhibition of myristoylated PI3K-delta (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 28.0 nM 7.55 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 28.0 nM 7.55 Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 29.0 nM 7.54 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 29.0 nM 7.54 Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ... 27563400
Unchecked IC50 = 66.0 nM 7.18 Inhibition of PI3K-delta in rat whole blood assessed as inhibition of anti-IgM/I... 27816514
Unchecked IC50 = 66.0 nM 7.18 Inhibition of PI3Kdelta in 50% rat blood assessed as reduction in anti-IgM stimu... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 70.0 nM 7.16 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 = 70.0 nM 7.16 Inhibition of PI3Kdelta in Balb/c mouse splenocytes assessed as reduction in ant... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 70.0 nM 7.16 Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as reduction in anti-Ig... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 418.0 nM 6.38 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 418.0 nM 6.38 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 418.0 nM 6.38 Inhibition of PI3K-alpha (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2120.0 nM 5.67 Inhibition of myristoylated PI3K-alpha (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2120.0 nM 5.67 Inhibition of recombinant human myristoylated PI3Kalpha catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2120.0 nM 5.67 Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reducti... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2700.0 nM 5.57 Inhibition of PI3K-gamma (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2700.0 nM 5.57 Inhibition of PI3Kgamma (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2700.0 nM 5.57 Inhibition of PI3Kgamma (unknown origin) assessed as reduction in ADP formation ... 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
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
27563400 10.1021/acsmedchemlett.6b00119 No relevant target 3
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
28947947 10.1021/acsmedchemlett.7b00293 No relevant target 3
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
27816514 10.1016/j.bmcl.2016.10.069 No relevant target 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 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
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 gamma isoform 1
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27816514 10.1016/j.bmcl.2016.10.069 ADMET 1
28947947 10.1021/acsmedchemlett.7b00293 Unchecked 1
28947947 10.1021/acsmedchemlett.7b00293 ADMET 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

Data from ChEMBL 36 via Core Engine