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Compound Detail

CHEMBL4473306

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

Basic Information

ChEMBL ID CHEMBL4473306
Phase Preclinical
Structure Type MOL
InChI Key SMEKVAPKVDFUPI-IBYPIGCZSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.32
ALogP
8
HBA
2
HBD
130.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7O2
MW 431.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 5 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.43 8.43 3.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.74 7.74 18.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.83 6.83 147.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.68 6.68 210.7 1
SU-DHL-6
CHEMBL4296496
 IC50 6.36 6.36 440.0 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 = 3.7 nM 8.43 Inhibition of PI3K delta (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 18.2 nM 7.74 Inhibition of PI3K alpha (unknown origin) using phosphatidyl inositol as substra... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 147.4 nM 6.83 Inhibition of PI3K beta (unknown origin) using phosphatidyl inositol as substrat... 31434616
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 210.7 nM 6.68 Inhibition of PI3K gamma (unknown origin) using phosphatidyl inositol as substra... 31434616
SU-DHL-6 IC50 = 440.0 nM 6.36 Antiproliferative activity against human SUDHL6 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