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Compound Detail

CHEMBL4435246

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COc1ncc(C2=CCOCC2)cc1NS(=O)(=O)c1cn(Cc2ccccc2)c(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435246
Phase Preclinical
Structure Type MOL
InChI Key HEYCQGPIBKDOSR-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
3.25
ALogP
7
HBA
1
HBD
95.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
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 -1.15

Activity Summary

IC50 5 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.2 8.2 6.3 1
PBMC
CHEMBL613107
 IC50 7.3 7.3 50.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.2 6.2 631.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 17.4 ml/min.g Homo sapiens
CL 7.9 ml/min.g Rattus norvegicus

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 = 6.31 nM 8.2 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 30532965
PBMC IC50 = 50.12 nM 7.3 Inhibition of cytostim stimulated IFNgamma production in human PBMC after 20 min... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 630.96 nM 6.2 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1000.0 nM 6.0 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1000.0 nM 6.0 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 30532965

Literature References

PubMed DOI Target Context # Activities
30532965 10.1021/acs.jmedchem.8b01556 Unchecked 32
30532965 10.1021/acs.jmedchem.8b01556 ADMET 3
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30532965 10.1021/acs.jmedchem.8b01556 Albumin 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
30532965 10.1021/acs.jmedchem.8b01556 PBMC 1
30532965 10.1021/acs.jmedchem.8b01556 No relevant target 1

Data from ChEMBL 36 via Core Engine