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Compound Detail

CHEMBL3400185

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COCc1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3400185
Phase Preclinical
Structure Type MOL
InChI Key RQESIDXKZMPXML-ZDUSSCGKSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.00
ALogP
8
HBA
2
HBD
122.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20FN7O
MW 429.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.17

Activity Summary

IC50 4 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.51 8.155 3.1 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.39 5.39 4030.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.3 5.3 4950.0 1

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 = 3.1 nM 8.51 Inhibition of PI3Kdelta (unknown origin) assessed as inhibition of AKT phosphory... 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 16.0 nM 7.8 Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4030.0 nM 5.39 Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay 25666823
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 4950.0 nM 5.3 Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay 25666823

Literature References

PubMed DOI Target Context # Activities
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 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

Data from ChEMBL 36 via Core Engine