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Compound Detail

CHEMBL3403678

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403678
Phase Preclinical
Structure Type MOL
InChI Key OVNJQHQYLGJGEB-HNNXBMFYSA-N
6
Targets
11
Activities
1
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
4.91
ALogP
8
HBA
2
HBD
126.3
PSA (Ų)
0.38
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 C26H19FN8
MW 462.49
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.10

Activity Summary

IC50 11 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.62 8.5033 2.4 3
B cell
CHEMBL5314312
 IC50 8.34 8.34 4.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 8.07 8.07 8.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.07 6.07 850.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.55 5.55 2800.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.1 5.1 7900.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 0.95 mL.min-1.kg-1 Rattus norvegicus
CL 16.0 mL.min-1.g-1 Rattus norvegicus
CL 47.0 mL.min-1.g-1 Homo sapiens
CL - - Rattus norvegicus
F 21.0 % 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 = 2.4 nM 8.62 Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.8 nM 8.55 Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) ... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4.6 nM 8.34 Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphory... 25666823
B cell IC50 = 4.6 nM 8.34 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 = 8.6 nM 8.07 Inhibition of PI3Kdelta in BALB/c mouse B cells assessed as reduction in Anti-Ig... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 850.0 nM 6.07 Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 850.0 nM 6.07 Inhibition of N-terminal polyHis tagged full length recombinant PI3Kgamma (114 t... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2800.0 nM 5.55 Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2800.0 nM 5.55 Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) e... 27411843
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7900.0 nM 5.1 Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7900.0 nM 5.1 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
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
25666823 10.1016/j.bmcl.2015.01.001 Rattus norvegicus 2
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
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
25666823 10.1016/j.bmcl.2015.01.001 Nuclear receptor subfamily 1 group I member 2 1
25666823 10.1016/j.bmcl.2015.01.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25666823 10.1016/j.bmcl.2015.01.001 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 beta isoform 1
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