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Compound Detail

CHEMBL4457318

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COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)c5coc([N+](=O)[O-])c5)C4)c3c2)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457318
Phase Preclinical
Structure Type MOL
InChI Key FYUBLRKIOOXTNB-IBGZPJMESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

499.5
MW (Da)
3.79
ALogP
10
HBA
1
HBD
160.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N7O5
MW 499.49
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.74 8.74 1.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.41 8.41 3.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.71 7.71 19.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.5 7.5 31.4 1
SU-DHL-6
CHEMBL4296496
 IC50 6.85 6.85 140.0 1
HCT-116
CHEMBL394
 IC50 5.67 5.67 2120.0 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 alpha isoform IC50 = 1.8 nM 8.74 Inhibition of PI3K alpha (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.9 nM 8.41 Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 19.3 nM 7.71 Inhibition of PI3K gamma (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 31.4 nM 7.5 Inhibition of PI3K beta (unknown origin) using phosphatidyl inositol as substrat... 31434616
SU-DHL-6 IC50 = 140.0 nM 6.85 Antiproliferative activity against human SUDHL6 cells by MTT assay 31434616
HCT-116 IC50 = 2120.0 nM 5.67 Antiproliferative activity against human HCT116 cells by MTT assay 31434616

Literature References

PubMed DOI Target Context # Activities
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
31434616 10.1016/j.bmc.2019.07.051 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31434616 10.1016/j.bmc.2019.07.051 SU-DHL-6 1
31434616 10.1016/j.bmc.2019.07.051 Ramos 1
31434616 10.1016/j.bmc.2019.07.051 Raji 1
31434616 10.1016/j.bmc.2019.07.051 HCT-116 1
31434616 10.1016/j.bmc.2019.07.051 MCF7 1

Data from ChEMBL 36 via Core Engine