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Compound Detail

CHEMBL5542223

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C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542223
Phase Preclinical
Structure Type MOL
InChI Key SOTLPEAIILRIPV-INIZCTEOSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

552.6
MW (Da)
2.55
ALogP
12
HBA
2
HBD
146.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33FN8O4
MW 552.61
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 6.7
Ki 2 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
 Ki 9.2 9.2 0.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.7 7.7 19.9 1
Unchecked
CHEMBL612545
 IC50 6.7 6.7 199.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.1 6.1 794.3 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 Ki = 0.631 nM 9.2 Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 19.95 nM 7.7 Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi... 38907711
Unchecked IC50 = 199.53 nM 6.7 Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 794.33 nM 6.1 Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sod... 38907711

Literature References

PubMed DOI Target Context # Activities
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
38907711 10.1021/acs.jmedchem.4c00610 Unchecked 1

Data from ChEMBL 36 via Core Engine