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Compound Detail

CHEMBL5192588

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COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CCC5)C4)ncnc3s2)cnc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192588
Phase Preclinical
Structure Type MOL
InChI Key XIPMIAQFOCCQEU-HNNXBMFYSA-N
6
Targets
8
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.58
ALogP
8
HBA
1
HBD
89.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O3S
MW 439.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.70

Activity Summary

IC50 8 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.66 8.065 2.2 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.76 6.76 172.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.87 5.625 1365.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.7 5.7 1989.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 5.32 5.32 4780.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 4.68 4.68 20777.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 342.48 mL.min-1.kg-1 Mus musculus
T1/2 0.2655 hr Mus musculus

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 IC50 = 2.2 nM 8.66 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 33.7 nM 7.47 Inhibition of PI3Kdelta in IgM stimulated human Raji cells incubated for 10 mins... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 172.0 nM 6.76 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1365.5 nM 5.87 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1989.0 nM 5.7 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4211.2 nM 5.38 Inhibition of PI3Kbeta in LPA stimulated human PC-3 cells incubated for 10 mins ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 4780.4 nM 5.32 Inhibition of PI3Kgamma in C5a stimulated mouse RAW264.7 cells incubated for 10 ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 20777.8 nM 4.68 Inhibition of PI3Kalpha in IGF-1 stimulated mouse C2C12 cells incubated for 10 m... 35609190

Literature References

PubMed DOI Target Context # Activities
35609190 10.1021/acs.jmedchem.2c00530 ADMET 4
35609190 10.1021/acs.jmedchem.2c00530 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
35609190 10.1021/acs.jmedchem.2c00530 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
35609190 10.1021/acs.jmedchem.2c00530 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
35609190 10.1021/acs.jmedchem.2c00530 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
35609190 10.1021/acs.jmedchem.2c00530 No relevant target 2
35609190 10.1021/acs.jmedchem.2c00530 Unchecked 1
35609190 10.1021/acs.jmedchem.2c00530 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine