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Compound Detail

CHEMBL3977066

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COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3977066
Phase Preclinical
Structure Type MOL
InChI Key QYTXJLQBSYAMGR-UHFFFAOYSA-N
6
Targets
32
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
3.54
ALogP
7
HBA
0
HBD
112.3
PSA (Ų)
0.43
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 C28H24N6O3
MW 492.54
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.33

Activity Summary

IC50 32 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.15 7.51 7.0 9
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 7.96 7.3925 11.0 4
Unchecked
CHEMBL612545
 IC50 7.36 7.1725 44.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.58 6.02 262.0 6
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.78 5.48 1650.0 6
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.33 5.33 4630.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Canis lupus familiaris
F 22.0 % Rattus norvegicus
F 10.0 % Rattus norvegicus
F 42.0 % Canis lupus familiaris
T1/2 2.0 hr Rattus norvegicus
T1/2 0.9 hr Canis lupus familiaris
Tmax 3.5 hr Rattus norvegicus
Tmax 5.3 hr Rattus norvegicus
Tmax 0.8 hr Canis lupus familiaris
Tmax 2.0 hr Rattus norvegicus

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 = 7.0 nM 8.15 Inhibition of PI3K-delta (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 9.0 nM 8.05 Inhibition of PI3Kdelta (unknown origin) using phosphatidyl inositol as substrat... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 9.0 nM 8.05 Inhibition of PI3Kdelta (unknown origin) assessed as reduction in ADP formation ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 11.0 nM 7.96 Inhibition of PI3Kdelta in Balb/c mouse in rat B cells assessed as reduction in ... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 29.0 nM 7.54 Inhibition of PI3Kdelta in human B cells assessed as reduction in anti-human IgM... 27563400
Unchecked IC50 = 44.0 nM 7.36 Inhibition of PI3Kdelta in rat B cells assessed as reduction in anti-rat IgM/rIL... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 48.0 nM 7.32 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 = 49.0 nM 7.31 Inhibition of myristoylated PI3K-delta (unknown origin) overexpressed in Rat1 ce... 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 49.0 nM 7.31 Inhibition of recombinant human myristoylated PI3Kdelta catalytic domain express... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 49.0 nM 7.31 Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reducti... 27563400
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
Unchecked IC50 = 72.0 nM 7.14 Inhibition of PI3K-delta in rat whole blood assessed as inhibition of anti-IgM/I... 27816514
Unchecked IC50 = 72.0 nM 7.14 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 = 74.0 nM 7.13 Inhibition of PI3K-delta in mouse splenocytes assessed as inhibition anti-IgM in... 27816514
Unchecked IC50 = 89.0 nM 7.05 Inhibition of PI3Kdelta in rat B cells assessed as reduction in anti-rat IgM/rIL... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 107.0 nM 6.97 Inhibition of PI3Kdelta in human B cells assessed as reduction in anti-human IgM... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 125.0 nM 6.9 Inhibition of PI3Kdelta in human B cells assessed as reduction in anti-human IgM... 27563400
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 262.0 nM 6.58 Inhibition of PI3K-alpha (unknown origin) by KinaseGlo assay 27816514
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 262.0 nM 6.58 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 28947947
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 262.0 nM 6.58 Inhibition of recombinant PI3Kalpha (unknown origin) using phosphatidyl inositol... 27563400

Literature References

PubMed DOI Target Context # Activities
27563400 10.1021/acsmedchemlett.6b00119 ADMET 23
27563400 10.1021/acsmedchemlett.6b00119 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 7
27563400 10.1021/acsmedchemlett.6b00119 Rattus norvegicus 5
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 4
27563400 10.1021/acsmedchemlett.6b00119 No relevant target 3
28947947 10.1021/acsmedchemlett.7b00293 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
27563400 10.1021/acsmedchemlett.6b00119 Unchecked 2
27816514 10.1016/j.bmcl.2016.10.069 Unchecked 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 beta isoform 2
27563400 10.1021/acsmedchemlett.6b00119 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
28947947 10.1021/acsmedchemlett.7b00293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
27816514 10.1016/j.bmcl.2016.10.069 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
28947947 10.1021/acsmedchemlett.7b00293 ADMET 1
28947947 10.1021/acsmedchemlett.7b00293 Unchecked 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 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine