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Compound Detail

CHEMBL4470291

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CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470291
Phase Preclinical
Structure Type MOL
InChI Key OLJXUPJOUSFYSX-LBPRGKRZSA-N
6
Targets
8
Activities
1
Assay Types
8
PK Parameters
13
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.21
ALogP
8
HBA
3
HBD
142.5
PSA (Ų)
0.43
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 C23H19FN8O
MW 442.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 9.15 9.15 0.7 1
B cell
CHEMBL5314312
 IC50 9.1 9.1 0.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.54 7.96 2.9 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.55 5.515 2840.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.45 5.45 3530.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.75 4.75 17600.0 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 8.333 mL.min-1.kg-1 Rattus norvegicus
CL 38.33 mL.min-1.kg-1 Rattus norvegicus
F 70.0 % Rattus norvegicus
Fu 0.11 - Homo sapiens
Fu 0.22 - Rattus norvegicus
Fu 0.876 - -

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 = 0.7 nM 9.15 Inhibition of PI3Kdelta in BALB/c mouse B cells assessed as reduction in Anti-Ig... 27411843
B cell IC50 = 0.8 nM 9.1 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 = 2.9 nM 8.54 Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 42.0 nM 7.38 Inhibition of PI3Kdelta in human whole blood assessed as inhibition of Anti-IgD ... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2840.0 nM 5.55 Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 3290.0 nM 5.48 Inhibition of PI3Kbeta (unknown origin) assessed as reduction in AKT phosphoryla... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3530.0 nM 5.45 Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 17600.0 nM 4.75 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 9
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 5
27411843 10.1021/acs.jmedchem.6b00827 Mus musculus 4
27411843 10.1021/acs.jmedchem.6b00827 Rattus norvegicus 4
27411843 10.1021/acs.jmedchem.6b00827 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
27411843 10.1021/acs.jmedchem.6b00827 Unchecked 3
27411843 10.1021/acs.jmedchem.6b00827 Nuclear receptor subfamily 1 group I member 2 2
27411843 10.1021/acs.jmedchem.6b00827 No relevant target 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 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