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Compound Detail

CHEMBL4756563

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C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756563
Phase Preclinical
Structure Type MOL
InChI Key YPUUKLQYBLWUEU-HNNXBMFYSA-N
5
Targets
7
Activities
1
Assay Types
20
PK Parameters
10
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
4.91
ALogP
8
HBA
3
HBD
135.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H21F2N7O
MW 509.52
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.94

Activity Summary

IC50 7 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.48 8.25 3.3 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.75 7.75 17.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 6.75 6.75 177.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.68 6.65 208.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.42 6.42 377.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11209.44 ng.hr.mL-1 Mus musculus
AUC 2904.26 ng.hr.mL-1 Mus musculus
AUC 18342.72 ng.hr.mL-1 Rattus norvegicus
AUC 5604.72 ng.hr.mL-1 Rattus norvegicus
CL 5.6 mL.min-1.kg-1 Mus musculus
CL 0.8 mL.min-1.kg-1 Canis lupus familiaris
CL 2.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 7500.0 nM Mus musculus
Cmax 2300.0 nM Mus musculus
Cmax 4800.0 nM Rattus norvegicus
Cmax 1700.0 nM Rattus norvegicus
F 39.0 % Mus musculus
F 33.0 % Rattus norvegicus
T1/2 1.0 hr Mus musculus
T1/2 6.4 hr Canis lupus familiaris
T1/2 3.8 hr Rattus norvegicus
Tmax 1.0 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 2.0 hr Rattus norvegicus
Tmax 0.08 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 = 3.3 nM 8.48 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 9.5 nM 8.02 Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 17.9 nM 7.75 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate in presence of ... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 177.0 nM 6.75 Inhibition of PI3Kgamma in mouse RAW 264.7 cells assessed as reduction in phosph... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 208.0 nM 6.68 Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphoryla... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 241.6 nM 6.62 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate in presence of A... 33297683
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 377.2 nM 6.42 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ... 33297683

Literature References

PubMed DOI Target Context # Activities
33297683 10.1021/acs.jmedchem.0c01264 ADMET 58
33297683 10.1021/acs.jmedchem.0c01264 OCI-Ly10 14
33297683 10.1021/acs.jmedchem.0c01264 TMD8 14
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 6
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 6
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 4
33297683 10.1021/acs.jmedchem.0c01264 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 4
33297683 10.1021/acs.jmedchem.0c01264 SU-DHL-6 4
33297683 10.1021/acs.jmedchem.0c01264 No relevant target 2
33297683 10.1021/acs.jmedchem.0c01264 Unchecked 2

Data from ChEMBL 36 via Core Engine