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

CHEMBL5272165

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
CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(=O)C4CCC4)CC3=O)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5272165
Phase Preclinical
Structure Type MOL
InChI Key ZGZMQKJLWFWWDG-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

557.7
MW (Da)
2.07
ALogP
10
HBA
0
HBD
114.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N9O3
MW 557.66
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.61

Activity Summary

IC50 11 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.92 8.92 1.2 1
JeKo-1
CHEMBL4296445
 IC50 7.42 7.42 38.0 1
SU-DHL-6
CHEMBL4296496
 IC50 7.42 7.42 38.0 1
Granta-519
CHEMBL4483240
 IC50 7.42 7.42 38.0 1
OCI-Ly3
CHEMBL4523565
 IC50 7.42 7.42 38.0 1
WSUDLCL2
CHEMBL5058628
 IC50 7.42 7.42 38.0 1
SUD4
CHEMBL613711
 IC50 7.42 7.42 38.0 1
NAMALVA
CHEMBL614049
 IC50 7.42 7.42 38.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.85 6.85 140.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.58 6.58 260.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.52 6.52 300.0 1

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 = 1.2 nM 8.92 Inhibition of human PI3Kdelta in presence of [p32-gamma]-ATP measured after 2 hr... 36503229
JeKo-1 IC50 = 38.0 nM 7.42 Antiproliferative activity against human JeKo-1 cells assessed as cell viability... 36503229
WSUDLCL2 IC50 = 38.0 nM 7.42 Antiproliferative activity against human WSUDLCL2 cells assessed as cell viabili... 36503229
SUD4 IC50 = 38.0 nM 7.42 Antiproliferative activity against human SU-DHL-4 cells assessed as cell viabili... 36503229
SU-DHL-6 IC50 = 38.0 nM 7.42 Antiproliferative activity against human SU-DHL-6 cells assessed as cell viabili... 36503229
OCI-Ly3 IC50 = 38.0 nM 7.42 Antiproliferative activity against human OCILY3 cells assessed as cell viability... 36503229
Granta-519 IC50 = 38.0 nM 7.42 Antiproliferative activity against human Granta-519 cells assessed as cell viabi... 36503229
NAMALVA IC50 = 38.0 nM 7.42 Antiproliferative activity against human NAMALVA cells assessed as cell viabilit... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 140.0 nM 6.85 Inhibition of human PI3Kbeta in presence of [p32-gamma]-ATP measured after 2 hrs... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 260.0 nM 6.58 Inhibition of human PI3Kalpha in presence of [p32-gamma]-ATP measured after 2 hr... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 300.0 nM 6.52 Inhibition of human PI3Kgamma in presence of [p32-gamma]-ATP measured after 2 hr... 36503229

Literature References

PubMed DOI Target Context # Activities
36503229 10.1021/acs.jmedchem.2c01070 SU-DHL-6 2
36503229 10.1021/acs.jmedchem.2c01070 JeKo-1 2
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
36503229 10.1021/acs.jmedchem.2c01070 WSUDLCL2 1
36503229 10.1021/acs.jmedchem.2c01070 SUD4 1
36503229 10.1021/acs.jmedchem.2c01070 OCI-Ly3 1
36503229 10.1021/acs.jmedchem.2c01070 Granta-519 1
36503229 10.1021/acs.jmedchem.2c01070 NAMALVA 1

Data from ChEMBL 36 via Core Engine