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Compound Detail

CHEMBL3408250

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C[C@@H](Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408250
Phase Preclinical
Structure Type MOL
InChI Key IVYAIBQEVNDQHZ-CQSZACIVSA-N
4
Targets
7
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
4.30
ALogP
6
HBA
1
HBD
75.0
PSA (Ų)
0.60
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 C24H25ClFN3O4
MW 473.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 7 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 8.1733 3.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.66 7.66 22.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.55 6.925 28.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.5 6.5 320.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 426.54 ng.hr.mL-1 Mus musculus
CL 81.0 mL.min-1.kg-1 Mus musculus
CL 64.0 uL/min Mus musculus
F 19.0 % Mus musculus
Fu - - Mus musculus
Fu 0.26 - Canis lupus familiaris
Fu 0.15 - Homo sapiens
Vd 1.7 L.kg-1 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 = 3.0 nM 8.52 In Vitro Enzyme Inhibition Assay: Compounds in 100% DMSO were added to assay pla... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5.0 nM 8.3 Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 20.0 nM 7.7 Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibitio... 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 22.0 nM 7.66 Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 28.0 nM 7.55 Inhibition of human recombinant PI3Kalpha using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 320.0 nM 6.5 Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay 25514658
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 500.0 nM 6.3 Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt p... 25514658

Literature References

PubMed DOI Target Context # Activities
25514658 10.1021/jm501629p Mus musculus 5
25514658 10.1021/jm501629p Plasma 3
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25514658 10.1021/jm501629p Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25514658 10.1021/jm501629p No relevant target 1
25514658 10.1021/jm501629p Hepatocyte 1
25514658 10.1021/jm501629p ADMET 1

Data from ChEMBL 36 via Core Engine