Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5590633

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cnc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590633
Phase Preclinical
Structure Type MOL
InChI Key ZGOADLIMIODLBG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.01
ALogP
8
HBA
2
HBD
111.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O4
MW 434.46
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.57

Activity Summary

IC50 3 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.82 8.82 1.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.88 6.88 131.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7758.0 ng.hr.mL-1 Rattus norvegicus
AUC 28917.0 ng.hr.mL-1 Rattus norvegicus
Cmax 5.403 ug.mL-1 Rattus norvegicus
Cmax 4.907 ug.mL-1 Rattus norvegicus
F 35.6 % Rattus norvegicus
T1/2 1.89 hr Rattus norvegicus
T1/2 3.56 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 gamma isoform IC50 = 1.5 nM 8.82 Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.0 nM 8.52 Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 131.8 nM 6.88 Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated fo... 39163191

Literature References

PubMed DOI Target Context # Activities
39163191 10.1021/acs.jmedchem.4c00817 ADMET 7
39163191 10.1021/acs.jmedchem.4c00817 Unchecked 2
39163191 10.1021/acs.jmedchem.4c00817 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
39163191 10.1021/acs.jmedchem.4c00817 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
39163191 10.1021/acs.jmedchem.4c00817 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine