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Compound Detail

CHEMBL4859466

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Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4859466
Phase Preclinical
Structure Type MOL
InChI Key OUGWFIXWGKIEGR-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
1.48
ALogP
8
HBA
3
HBD
136.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O3S
MW 416.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.01

Activity Summary

IC50 9 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.82 6.7533 151.0 3
Unchecked
CHEMBL612545
 IC50 6.25 5.67 560.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.24 6.24 570.0 1
Blood
CHEMBL613416
 IC50 6.03 6.03 931.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.73 5.73 1850.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.53 5.53 2950.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 41.0 mL.min-1.g-1 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 gamma isoform IC50 = 151.0 nM 6.82 Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phospho... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 170.0 nM 6.77 Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 212.0 nM 6.67 TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR... -
Unchecked IC50 = 560.0 nM 6.25 Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 570.0 nM 6.24 Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s... 34384024
Blood IC50 = 931.0 nM 6.03 Inhibition of IL-8 induced neutrophil shape change in human whole blood preincub... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1850.0 nM 5.73 TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2950.0 nM 5.53 Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas... -
Unchecked IC50 = 8200.0 nM 5.09 Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas... -

Literature References

PubMed DOI Target Context # Activities
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
34384024 10.1021/acs.jmedchem.1c00986 ADMET 2
34384024 10.1021/acs.jmedchem.1c00986 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34384024 10.1021/acs.jmedchem.1c00986 Blood 1
34384024 10.1021/acs.jmedchem.1c00986 No relevant target 1

Data from ChEMBL 36 via Core Engine