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Compound Detail

CHEMBL3319486

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CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319486
Phase Preclinical
Structure Type MOL
InChI Key ZCIKFKXYSZCGTE-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.55
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.66
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 C23H26FN5O3
MW 439.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

IC50 6 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.43 7.32 37.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.64 6.64 230.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.89 5.415 1300.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.87 4.87 13500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 45.0 mL.min-1.kg-1 Mus musculus
F 70.0 % Mus musculus
Fu 0.12 - Mus musculus
Fu 0.21 - Homo sapiens
T1/2 1.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 37.0 nM 7.43 Inhibition of human recombinant PI3Kbeta assessed as depletion of ATP substrate ... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 62.0 nM 7.21 Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser47... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 230.0 nM 6.64 Inhibition of human recombinant PI3Kdelta assessed as depletion of ATP substrate... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1300.0 nM 5.89 Inhibition of human recombinant PI3Kalpha assessed as depletion of ATP substrate... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 11600.0 nM 4.94 Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Tyr308 Ak... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 13500.0 nM 4.87 Inhibition of human recombinant PI3Kgamma assessed as depletion of ATP substrate... 24992874

Literature References

PubMed DOI Target Context # Activities
24992874 10.1016/j.bmcl.2014.06.040 Mus musculus 5
24992874 10.1016/j.bmcl.2014.06.040 Plasma 4
24992874 10.1016/j.bmcl.2014.06.040 NON-PROTEIN TARGET 2
24992874 10.1016/j.bmcl.2014.06.040 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
24992874 10.1016/j.bmcl.2014.06.040 No relevant target 2
24992874 10.1016/j.bmcl.2014.06.040 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
24992874 10.1016/j.bmcl.2014.06.040 Unchecked 1
24992874 10.1016/j.bmcl.2014.06.040 ADMET 1
24992874 10.1016/j.bmcl.2014.06.040 Hepatocyte 1
24992874 10.1016/j.bmcl.2014.06.040 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
24992874 10.1016/j.bmcl.2014.06.040 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine