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Compound Detail

CHEMBL5171276

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C[C@H](Oc1ccc2c(c1)OCCn1cc(-c3ncnn3CC(F)(F)F)nc1-2)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171276
Phase Preclinical
Structure Type MOL
InChI Key BLCVYWUNXXAHGY-JTQLQIEISA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
2.02
ALogP
8
HBA
1
HBD
110.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3N6O3
MW 422.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.35

Activity Summary

Ki 5 meas. best 9.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 9.73 9.73 0.2 2
Unchecked
CHEMBL612545
 Ki 9.73 9.73 0.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.6 8.6 2.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 8.6 8.6 2.5 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 alpha isoform Ki = 0.188 nM 9.73 Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence... 36455032
Unchecked Ki = 0.186 nM 9.73 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.186 nM 9.73 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 2.5 nM 8.6 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 2.5 nM 8.6 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -

Literature References

PubMed DOI Target Context # Activities
36455032 10.1021/acs.jmedchem.2c01422 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
36455032 10.1021/acs.jmedchem.2c01422 Unchecked 2
36455032 10.1021/acs.jmedchem.2c01422 No relevant target 1

Data from ChEMBL 36 via Core Engine