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Compound Detail

CHEMBL4125884

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CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4125884
Phase Preclinical
Structure Type MOL
InChI Key CFTQLFMYQDWTPI-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
1.65
ALogP
9
HBA
0
HBD
92.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F2N8O2
MW 458.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.54 8.54 2.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.54 8.54 2.9 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 8.09 8.09 8.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.09 8.09 8.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.84 7.84 14.3 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.68 7.68 21.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 2.9 nM 8.54 Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha e... 28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.9 nM 8.54 Inhibition of human PI3Kdelta by TR-FRET based Adapta assay 34802837
PI3-kinase p110-alpha/p85-alpha IC50 = 8.2 nM 8.09 Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha e... 28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 8.2 nM 8.09 Inhibition of human PI3Kalpha by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 14.3 nM 7.84 Inhibition of PI3Kbeta (unknown origin) by TR-FRET assay 28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 14.3 nM 7.84 Inhibition of human PI3Kbeta by TR-FRET based Adapta assay 34802837
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 21.0 nM 7.68 Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed ... 28835793
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 21.0 nM 7.68 Inhibition of human PI3Kgamma by TR-FRET based Adapta assay 34802837

Literature References

PubMed DOI Target Context # Activities
28835793 10.1021/acsmedchemlett.7b00111 PI3-kinase p110-delta/p85-alpha 1
28835793 10.1021/acsmedchemlett.7b00111 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28835793 10.1021/acsmedchemlett.7b00111 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
28835793 10.1021/acsmedchemlett.7b00111 PI3-kinase p110-alpha/p85-alpha 1
34802837 10.1016/j.ejmech.2021.113996 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34802837 10.1016/j.ejmech.2021.113996 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34802837 10.1016/j.ejmech.2021.113996 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34802837 10.1016/j.ejmech.2021.113996 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine