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Compound Detail

CHEMBL1213084

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Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213084
Phase Preclinical
Structure Type MOL
InChI Key AUNMZFMPIXHYCD-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

507.5
MW (Da)
4.28
ALogP
9
HBA
2
HBD
124.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22FN7O2
MW 507.53
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness -1.12

Activity Summary

IC50 7 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
CHEMBL3130
 IC50 9.15 9.15 0.7 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.48 7.48 33.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.66 6.66 220.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.89 5.89 1300.0 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 = 0.7 nM 9.15 Inhibition of p110delta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.7 nM 9.15 Inhibition of PI3Kdelta 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 0.7 nM 9.15 Inhibition of PI3Kdelta (unknown origin) in presence of [gamma-32P]ATP by phosph... 27994757
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 33.0 nM 7.48 Inhibition of p110gamma 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 33.0 nM 7.48 Inhibition of PI3Kgamma (unknown origin) in presence of [gamma-32P]ATP by phosph... 27994757
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 220.0 nM 6.66 Inhibition of p110beta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1300.0 nM 5.89 Inhibition of p110alpha 20081827

Literature References

PubMed DOI Target Context # Activities
22924688 10.1021/jm300847w Unchecked 3
27994757 10.1021/acsmedchemlett.6b00356 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27994757 10.1021/acsmedchemlett.6b00356 Tyrosine-protein kinase BTK 1
27994757 10.1021/acsmedchemlett.6b00356 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine