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Compound Detail

CHEMBL4872822

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COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872822
Phase Preclinical
Structure Type MOL
InChI Key JPVVZXICAFFNMP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
4.35
ALogP
7
HBA
1
HBD
93.7
PSA (Ų)
0.49
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 C27H30N4O4S
MW 506.63
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.24

Activity Summary

IC50 5 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.2 8.2 6.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.7 6.7 199.5 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.1 6.1 794.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.4 5.4 3981.1 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.3 5.3 5011.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.1 mL.min-1.kg-1 Rattus norvegicus
CL 0.71 mL.min-1.kg-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 = 6.31 nM 8.2 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 199.53 nM 6.7 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 34510892
PI3K p110 beta/p85 alpha IC50 = 794.33 nM 6.1 Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3981.07 nM 5.4 Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp... 34510892
PI3-kinase p110-alpha/p85-alpha IC50 = 5011.87 nM 5.3 Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... 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