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Compound Detail

CHEMBL4594095

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CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CC(O)C2)c1-c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4594095
Phase Preclinical
Structure Type MOL
InChI Key CIUXUEVOCKPVOY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
2.67
ALogP
9
HBA
3
HBD
153.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21FN8O2
MW 484.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.27

Activity Summary

IC50 5 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B cell
CHEMBL5314312
 IC50 8.13 8.13 7.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.92 7.92 12.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.45 5.45 3590.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.34 5.34 4610.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.96 4.96 10900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.g-1 Rattus norvegicus
CL 14.0 mL.min-1.g-1 Homo sapiens
CL - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B cell IC50 = 7.4 nM 8.13 Inhibition of cell proliferation of human B cells pre-incubated for 30 mins befo... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12.0 nM 7.92 Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3590.0 nM 5.45 Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4610.0 nM 5.34 Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10900.0 nM 4.96 Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) ... 27411843

Literature References

PubMed DOI Target Context # Activities
27411843 10.1021/acs.jmedchem.6b00827 ADMET 4
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
27411843 10.1021/acs.jmedchem.6b00827 Nuclear receptor subfamily 1 group I member 2 2
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27411843 10.1021/acs.jmedchem.6b00827 B cell 1
27411843 10.1021/acs.jmedchem.6b00827 Cytochrome P450 3A4 1
27411843 10.1021/acs.jmedchem.6b00827 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine