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Compound Detail

CHEMBL4854845

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Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854845
Phase Preclinical
Structure Type MOL
InChI Key VHNRIYOLFVBOLD-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.09
ALogP
7
HBA
3
HBD
123.1
PSA (Ų)
0.57
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 C20H25N5O3S
MW 415.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 3 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.06 6.73 88.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.19 6.19 640.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 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 = 88.0 nM 7.06 Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 400.0 nM 6.4 Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phospho... 34384024
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 640.0 nM 6.19 Inhibition of PI3Kalpha (unknown origin) using L-alpha-phosphatidylinositol as s... 34384024

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 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34384024 10.1021/acs.jmedchem.1c00986 ADMET 1
34384024 10.1021/acs.jmedchem.1c00986 No relevant target 1

Data from ChEMBL 36 via Core Engine