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Compound Detail

CHEMBL5531964

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COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5531964
Phase Preclinical
Structure Type MOL
InChI Key GBGRAQRKVVAFNU-NSHDSACASA-N
5
Targets
5
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
2.85
ALogP
10
HBA
2
HBD
134.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FN7O3
MW 453.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.75

Activity Summary

Ki 3 meas. best 9.7
IC50 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 9.7 9.7 0.2 1
Unchecked
CHEMBL612545
 IC50 8.6 8.6 2.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.0 7.0 100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.8 6.8 158.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.4 6.4 398.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.567 hr Rattus norvegicus
T1/2 8.567 hr Homo sapiens
T1/2 0.135 hr Rattus norvegicus
T1/2 0.6667 hr Homo sapiens
T1/2 0.35 hr Rattus norvegicus
T1/2 0.3 hr Homo sapiens

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 = 0.1995 nM 9.7 Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod... 38907711
Unchecked IC50 = 2.512 nM 8.6 Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 100.0 nM 7.0 Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 158.49 nM 6.8 Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sod... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 398.11 nM 6.4 Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sod... 38907711

Literature References

PubMed DOI Target Context # Activities
38907711 10.1021/acs.jmedchem.4c00610 ADMET 12
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
38907711 10.1021/acs.jmedchem.4c00610 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine