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Compound Detail

CHEMBL4567736

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COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2)[C@@H](C)OC3)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567736
Phase Preclinical
Structure Type MOL
InChI Key QFLSXXXDGXJLLZ-QGZVFWFLSA-N
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

519.7
MW (Da)
3.58
ALogP
8
HBA
2
HBD
110.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37N3O6S
MW 519.66
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.38

Activity Summary

IC50 5 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.6 8.6 2.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.1 8.1 7.9 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.8 5.8 1584.9 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.6 5.6 2511.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.4 5.4 3981.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.7 mL.min-1.g-1 Rattus norvegicus
CL 0.9 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 2.512 nM 8.6 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 7.943 nM 8.1 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
PI3K p110 beta/p85 alpha IC50 = 1584.89 nM 5.8 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 2511.89 nM 5.6 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3981.07 nM 5.4 Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... 31855425

Literature References

PubMed DOI Target Context # Activities
31855425 10.1021/acs.jmedchem.9b01585 ADMET 3
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-delta/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-alpha/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3K p110 beta/p85 alpha 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine