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Compound Detail

CHEMBL4086820

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FC(F)(F)c1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086820
Phase Preclinical
Structure Type MOL
InChI Key DZFUPZUTRUTINK-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

569.6
MW (Da)
4.52
ALogP
10
HBA
1
HBD
100.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F3N9OS
MW 569.62
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.97

Activity Summary

IC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.7 7.7 19.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.5 6.5 316.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.1 6.1 794.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.9 5.9 1258.9 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 = 19.95 nM 7.7 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 316.23 nM 6.5 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 794.33 nM 6.1 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1258.93 nM 5.9 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 28128944

Literature References

PubMed DOI Target Context # Activities
28128944 10.1021/acs.jmedchem.6b01801 Unchecked 3
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28128944 10.1021/acs.jmedchem.6b01801 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine