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Compound Detail

CHEMBL4096987

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Oc1cccc(-c2nc(N3CCOCC3)c3sc(CN4CC[C@H]5[C@H](CCc6nnc(C(F)(F)F)n65)C4)cc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096987
Phase Preclinical
Structure Type MOL
InChI Key GYWXPCAFNAFZEC-UTKZUKDTSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

571.6
MW (Da)
4.52
ALogP
10
HBA
1
HBD
92.4
PSA (Ų)
0.38
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 C27H28F3N7O2S
MW 571.63
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.48

Activity Summary

IC50 4 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.2 9.2 0.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.3 7.3 50.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.2 7.2 63.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.8 6.8 158.5 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 = 0.631 nM 9.2 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 50.12 nM 7.3 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 63.1 nM 7.2 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 28128944
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 158.49 nM 6.8 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 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