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Compound Detail

CHEMBL4876331

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Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)c2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876331
Phase Preclinical
Structure Type MOL
InChI Key HCUAPUXZDWBUPG-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
2.40
ALogP
7
HBA
3
HBD
123.1
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 C21H27N5O3S
MW 429.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.06 6.06 880.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.96 5.865 1100.0 2
Unchecked
CHEMBL612545
 IC50 5.96 5.865 1100.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.89 5.89 1300.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.24 5.24 5800.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.17 5.17 6700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 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 alpha isoform IC50 = 880.0 nM 6.06 Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1100.0 nM 5.96 Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate... 34384024
Unchecked IC50 = 1100.0 nM 5.96 Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1300.0 nM 5.89 Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas... -
Unchecked IC50 = 1700.0 nM 5.77 Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinas... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1700.0 nM 5.77 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 delta isoform IC50 = 5800.0 nM 5.24 TR-FRET Adapta Assay for PI 3-Kinase Gamma (E), PI 3-Kinase Delta (F): The TR-FR... -
Serine/threonine-protein kinase mTOR IC50 = 6700.0 nM 5.17 Lanthascreen Kinase Binding Assay for mTOR (G): Binding Assays are based on the ... -

Literature References

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

Data from ChEMBL 36 via Core Engine