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Compound Detail

CHEMBL3403666

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CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(O)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403666
Phase Preclinical
Structure Type MOL
InChI Key HWQSOMYONXCKSF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.16
ALogP
7
HBA
3
HBD
120.7
PSA (Ų)
0.47
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 C22H17FN6O
MW 400.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.55 8.175 2.8 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.68 6.68 210.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.67 mL.min-1.kg-1 Rattus norvegicus
F 15.0 % 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 = 2.8 nM 8.55 Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphory... 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 16.0 nM 7.8 Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 210.0 nM 6.68 Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay 25666823

Literature References

PubMed DOI Target Context # Activities
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
25666823 10.1016/j.bmcl.2015.01.001 Rattus norvegicus 2
25666823 10.1016/j.bmcl.2015.01.001 Nuclear receptor subfamily 1 group I member 2 1
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine