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Compound Detail

CHEMBL5557135

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COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(CCN2CCOCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557135
Phase Preclinical
Structure Type MOL
InChI Key FQUUPLFMLATBQZ-AWEZNQCLSA-N
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

510.5
MW (Da)
1.43
ALogP
12
HBA
2
HBD
146.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27FN8O4
MW 510.53
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 6.7
Ki 2 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 9.6 9.6 0.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Ki 7.1 7.1 79.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.7 6.7 199.5 1
Unchecked
CHEMBL612545
 IC50 6.6 6.6 251.2 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.567 hr Rattus norvegicus
T1/2 8.567 hr Homo sapiens
T1/2 0.1833 hr Rattus norvegicus
T1/2 0.2 hr Homo sapiens
T1/2 0.4667 hr Rattus norvegicus
T1/2 0.7667 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 = 0.2512 nM 9.6 Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Ki = 79.43 nM 7.1 Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi... 38907711
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 199.53 nM 6.7 Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sod... 38907711
Unchecked IC50 = 251.19 nM 6.6 Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess... 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