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Compound Detail

CHEMBL4462123

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COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(=O)(=O)CC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462123
Phase Preclinical
Structure Type MOL
InChI Key WIJAMXYTZQEDNZ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
2.91
ALogP
9
HBA
2
HBD
134.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N4O6S
MW 530.65
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.70

Activity Summary

IC50 5 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.1 9.1 0.8 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 7.3 7.3 50.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.6 6.6 251.2 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.5 6.5 316.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 0.7943 nM 9.1 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... 31855425
PI3K p110 beta/p85 alpha IC50 = 50.12 nM 7.3 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 251.19 nM 6.6 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 316.23 nM 6.5 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 501.19 nM 6.3 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 2
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
31855425 10.1021/acs.jmedchem.9b01585 No relevant target 1

Data from ChEMBL 36 via Core Engine