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Compound Detail

CHEMBL4872328

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COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2CCN(C(C)C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872328
Phase Preclinical
Structure Type MOL
InChI Key WSRDHUWKQAFXNI-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
2.47
ALogP
8
HBA
1
HBD
96.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N5O4S
MW 511.65
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -1.27

Activity Summary

IC50 7 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.8 8.05 1.6 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.2 8.2 6.3 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 7.0 7.0 100.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.3 5.3 5011.9 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.3 5.3 5011.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.6 4.6 25118.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.54 mL.min-1.kg-1 Rattus norvegicus
CL 0.4 mL.min-1.kg-1 Homo sapiens
CL 8.6 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.0 hr 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 delta isoform IC50 = 1.585 nM 8.8 Inhibition of PI3Kdelta in human HL-60 cell extract measured after 2 hrs by kino... 34510892
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 = 50.12 nM 7.3 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 34510892
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 100.0 nM 7.0 Inhibition of VPS34 in human HL-60 cell extract measured after 2 hrs by kinobead... 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
PI3K p110 beta/p85 alpha IC50 = 5011.87 nM 5.3 Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 25118.86 nM 4.6 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 6
34510892 10.1021/acs.jmedchem.1c01102 Unchecked 4
34510892 10.1021/acs.jmedchem.1c01102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
34510892 10.1021/acs.jmedchem.1c01102 No relevant target 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 Albumin 1
34510892 10.1021/acs.jmedchem.1c01102 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
34510892 10.1021/acs.jmedchem.1c01102 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine