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

CHEMBL5596530

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)cc3n2)cnc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596530
Phase Preclinical
Structure Type MOL
InChI Key HLXBXWCMJQLPHD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
2.40
ALogP
9
HBA
2
HBD
124.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N7O4
MW 435.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.80

Activity Summary

IC50 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 9.3 9.3 0.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.28 8.28 5.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.64 7.64 22.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 862.0 ng.hr.mL-1 Rattus norvegicus
AUC 1647.0 ng.hr.mL-1 Rattus norvegicus
Cmax 1.55 ug.mL-1 Rattus norvegicus
Cmax 0.349 ug.mL-1 Rattus norvegicus
F 19.4 % Rattus norvegicus
T1/2 0.66 hr Rattus norvegicus
T1/2 1.21 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 = 0.5 nM 9.3 Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 5.2 nM 8.28 Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for... 39163191
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 22.8 nM 7.64 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 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