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Compound Detail

CHEMBL5203775

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

Basic Information

ChEMBL ID CHEMBL5203775
Phase Preclinical
Structure Type MOL
InChI Key ZMPWFDUDUNZATG-HNNXBMFYSA-N
6
Targets
8
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.55
ALogP
8
HBA
0
HBD
86.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O4S
MW 440.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.45

Activity Summary

IC50 8 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.48 7.8 3.3 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.41 6.41 392.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.71 5.46 1962.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.54 5.54 2855.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL2189158
 IC50 5.22 5.22 5991.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL2499
 IC50 4.55 4.55 28280.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1072.11 mL.min-1.kg-1 Mus musculus
T1/2 0.08483 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 = 3.3 nM 8.48 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 75.7 nM 7.12 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 = 392.0 nM 6.41 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1962.5 nM 5.71 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2855.5 nM 5.54 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5991.2 nM 5.22 Inhibition of PI3Kgamma in C5a stimulated mouse RAW264.7 cells incubated for 10 ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6201.3 nM 5.21 Inhibition of PI3Kbeta in LPA stimulated human PC-3 cells incubated for 10 mins ... 35609190
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 28280.5 nM 4.55 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