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Compound Detail

CHEMBL4561692

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COc1ncc(-c2cc3c(c(NC(=O)CN4CCOCC4)c2)COC3)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4561692
Phase Preclinical
Structure Type MOL
InChI Key INNGAVFDQLSCJJ-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
1.43
ALogP
8
HBA
2
HBD
119.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O6S
MW 462.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.63

Activity Summary

IC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.8 6.6667 158.5 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 673.0 ng.hr.mL-1 Rattus norvegicus
AUC 673.0 ng.hr.mL-1 Rattus norvegicus
AUC 673.0 ng.hr.mL-1 Rattus norvegicus
AUC 454.0 ng.hr.mL-1 Rattus norvegicus
AUC 2621.0 ng.hr.mL-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Mus musculus
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 % Rattus norvegicus
F 54.0 % Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus
T1/2 10.6 hr Rattus norvegicus
T1/2 6.8 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 = 158.49 nM 6.8 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 251.19 nM 6.6 Inhibition of PI3Kdelta in human PBMC assessed as reduction in cytostim-induced ... 27429068
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 250.0 nM 6.6 Inhibition of PI3Kdelta in human PBMC assessed as reduction in cytostim-induced ... 27429068

Literature References

PubMed DOI Target Context # Activities
27429068 10.1021/acs.jmedchem.6b00799 ADMET 21
27429068 10.1021/acs.jmedchem.6b00799 Unchecked 4
31855425 10.1021/acs.jmedchem.9b01585 ADMET 4
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
27429068 10.1021/acs.jmedchem.6b00799 Rattus norvegicus 2
27429068 10.1021/acs.jmedchem.6b00799 Aurora kinase B 1
27429068 10.1021/acs.jmedchem.6b00799 Phosphatidylinositol 4-kinase beta 1
27429068 10.1021/acs.jmedchem.6b00799 Rho-associated protein kinase 1 1
27429068 10.1021/acs.jmedchem.6b00799 Leucine-rich repeat serine/threonine-protein kinase 2 1
27429068 10.1021/acs.jmedchem.6b00799 Tyrosine-protein kinase Lck 1
27429068 10.1021/acs.jmedchem.6b00799 Tyrosine-protein kinase JAK3 1
27429068 10.1021/acs.jmedchem.6b00799 Tyrosine-protein kinase JAK2 1
27429068 10.1021/acs.jmedchem.6b00799 Tyrosine-protein kinase ITK/TSK 1
27429068 10.1021/acs.jmedchem.6b00799 Glycogen synthase kinase-3 beta 1
27429068 10.1021/acs.jmedchem.6b00799 Epidermal growth factor receptor 1
27429068 10.1021/acs.jmedchem.6b00799 Tyrosine-protein kinase BTK 1
27429068 10.1021/acs.jmedchem.6b00799 Aurora kinase A 1
27429068 10.1021/acs.jmedchem.6b00799 Mitogen-activated protein kinase kinase kinase 5 1
27429068 10.1021/acs.jmedchem.6b00799 No relevant target 1
27429068 10.1021/acs.jmedchem.6b00799 Albumin 1

Data from ChEMBL 36 via Core Engine