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Compound Detail

CHEMBL3319490

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C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319490
Phase Preclinical
Structure Type MOL
InChI Key JWFASRFEZHUZFO-CQSZACIVSA-N
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
2.68
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.63
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 C23H25F2N5O3
MW 457.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.71

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.52 8.41 3.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.5 7.5 32.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.12 6.52 75.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.29 6.29 510.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 82.0 mL.min-1.kg-1 Mus musculus
F 31.0 % Mus musculus
Fu 0.047 - Mus musculus
Fu 0.12 - Homo sapiens

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 = 3.0 nM 8.52 Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser47... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5.0 nM 8.3 Inhibition of human recombinant PI3Kbeta assessed as depletion of ATP substrate ... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 32.0 nM 7.5 Inhibition of human recombinant PI3Kdelta assessed as depletion of ATP substrate... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 75.0 nM 7.12 Inhibition of human recombinant PI3Kalpha assessed as depletion of ATP substrate... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 510.0 nM 6.29 Inhibition of human recombinant PI3Kgamma assessed as depletion of ATP substrate... 24992874
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1200.0 nM 5.92 Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Tyr308 Ak... 24992874

Literature References

PubMed DOI Target Context # Activities
24992874 10.1016/j.bmcl.2014.06.040 Mus musculus 6
24992874 10.1016/j.bmcl.2014.06.040 Plasma 5
24992874 10.1016/j.bmcl.2014.06.040 NON-PROTEIN TARGET 4
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 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