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Compound Detail

CHEMBL4845674

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COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(N3CCN(C(C)C)CC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845674
Phase Preclinical
Structure Type MOL
InChI Key MGWSWFHUOBSIBO-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

549.7
MW (Da)
4.29
ALogP
8
HBA
1
HBD
96.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N5O4S
MW 549.70
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.31

Activity Summary

IC50 5 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.5 8.5 3.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.3 7.3 50.1 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.5 6.5 316.2 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.5 6.5 316.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 3.162 nM 8.5 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 50.12 nM 7.3 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 34510892
PI3-kinase p110-alpha/p85-alpha IC50 = 316.23 nM 6.5 Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... 34510892
PI3K p110 beta/p85 alpha IC50 = 316.23 nM 6.5 Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 7943.28 nM 5.1 Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp... 34510892

Literature References

PubMed DOI Target Context # Activities
34510892 10.1021/acs.jmedchem.1c01102 ADMET 2
34510892 10.1021/acs.jmedchem.1c01102 PI3-kinase p110-delta/p85-alpha 1
34510892 10.1021/acs.jmedchem.1c01102 PI3-kinase p110-alpha/p85-alpha 1
34510892 10.1021/acs.jmedchem.1c01102 PI3K p110 beta/p85 alpha 1
34510892 10.1021/acs.jmedchem.1c01102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34510892 10.1021/acs.jmedchem.1c01102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
34510892 10.1021/acs.jmedchem.1c01102 Unchecked 1
34510892 10.1021/acs.jmedchem.1c01102 No relevant target 1

Data from ChEMBL 36 via Core Engine